2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide

C46H46F2N16O3S2 — CID 157350834

IUPAC2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1[N+](=O)[O-].CC(CN)c1nc2c(NCc3ncccc3F)ncnc2s1.CC(CNCCc1nc2ccccc2[nH]1)c1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C23H23FN8S.C14H15FN6S.C9H8N2O3/c1-14(11-25-10-8-19-30-16-6-2-3-7-17(16)31-19)22-32-20-21(28-13-29-23(20)33-22)27-12-18-15(24)5-4-9-26-18;1-8(5-16)13-21-11-12(19-7-20-14(11)22-13)18-6-10-9(15)3-2-4-17-10;1-2-9(12)10-7-5-3-4-6-8(7)11(13)14/h2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29);2-4,7-8H,5-6,16H2,1H3,(H,18,19,20);2-6H,1H2,(H,10,12)
InChIKeyBHMYWKSBGFTVCF-UHFFFAOYSA-N
MW973.11 g/mol
LogP8.06
Rot. Bonds17

About 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide

2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide (PubChem CID 157350834) has the molecular formula C46H46F2N16O3S2 and a molecular weight of 973.11 g/mol. Its IUPAC name is 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide
PubChem CID157350834
Molecular FormulaC46H46F2N16O3S2
Molecular Weight973.11 g/mol
Exact Mass972.33
IUPAC Name2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1[N+](=O)[O-].CC(CN)c1nc2c(NCc3ncccc3F)ncnc2s1.CC(CNCCc1nc2ccccc2[nH]1)c1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C23H23FN8S.C14H15FN6S.C9H8N2O3/c1-14(11-25-10-8-19-30-16-6-2-3-7-17(16)31-19)22-32-20-21(28-13-29-23(20)33-22)27-12-18-15(24)5-4-9-26-18;1-8(5-16)13-21-11-12(19-7-20-14(11)22-13)18-6-10-9(15)3-2-4-17-10;1-2-9(12)10-7-5-3-4-6-8(7)11(13)14/h2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29);2-4,7-8H,5-6,16H2,1H3,(H,18,19,20);2-6H,1H2,(H,10,12)
InChIKeyBHMYWKSBGFTVCF-UHFFFAOYSA-N
XLogP8.06
TPSA266.15 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500973.11
LogP ≤ 58.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide with MolForge

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Related Compounds

tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
CID 146662373
N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide
CID 146662381
tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
CID 146662383
N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
CID 146662438
3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
CID 146662520
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662609
[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
CID 146662659
2-(1H-benzimidazol-2-yl)propyl-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
CID 146662662
tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
CID 154931912
N-[[7-[(3-fluoro-2-pyridinyl)methylamino]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
CID 154939499
N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
CID 167244215
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 143665790

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide (CID 157350834) is 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide is C=CC(=O)Nc1ccccc1[N+](=O)[O-].CC(CN)c1nc2c(NCc3ncccc3F)ncnc2s1.CC(CNCCc1nc2ccccc2[nH]1)c1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is BHMYWKSBGFTVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8S.C14H15FN6S.C9H8N2O3/c1-14(11-25-10-8-19-30-16-6-2-3-7-17(16)31-19)22-32-20-21(28-13-29-23(20)33-22)27-12-18-15(24)5-4-9-26-18;1-8(5-16)13-21-11-12(19-7-20-14(11)22-13)18-6-10-9(15)3-2-4-17-10;1-2-9(12)10-7-5-3-4-6-8(7)11(13)14/h2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29);2-4,7-8H,5-6,16H2,1H3,(H,18,19,20);2-6H,1H2,(H,10,12).
What are the key properties of 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide?
2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 973.11 g/mol, XLogP of 8.06, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]propan-2-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 157350834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).