N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide

C21H27FN8O2S — CID 146418389

IUPACN-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)NCCNC(=O)NC(C)(C)C)c2s1
InChIInChI=1S/C21H27FN8O2S/c1-11(13-8-14(22)10-23-9-13)26-19-28-15(16-17(29-19)27-12(2)33-16)18(31)24-6-7-25-20(32)30-21(3,4)5/h8-11H,6-7H2,1-5H3,(H,24,31)(H2,25,30,32)(H,26,28,29)/t11-/m0/s1
InChIKeyYKAIRPQPOGZRBG-NSHDSACASA-N
MW474.57 g/mol
LogP2.93
Rot. Bonds7

About N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide

N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 146418389) has the molecular formula C21H27FN8O2S and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID146418389
Molecular FormulaC21H27FN8O2S
Molecular Weight474.57 g/mol
Exact Mass474.20
IUPAC NameN-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)NCCNC(=O)NC(C)(C)C)c2s1
InChIInChI=1S/C21H27FN8O2S/c1-11(13-8-14(22)10-23-9-13)26-19-28-15(16-17(29-19)27-12(2)33-16)18(31)24-6-7-25-20(32)30-21(3,4)5/h8-11H,6-7H2,1-5H3,(H,24,31)(H2,25,30,32)(H,26,28,29)/t11-/m0/s1
InChIKeyYKAIRPQPOGZRBG-NSHDSACASA-N
XLogP2.93
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide (CID 146418389) is N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)NCCNC(=O)NC(C)(C)C)c2s1.
What is the InChIKey of N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is YKAIRPQPOGZRBG-NSHDSACASA-N. The full InChI is InChI=1S/C21H27FN8O2S/c1-11(13-8-14(22)10-23-9-13)26-19-28-15(16-17(29-19)27-12(2)33-16)18(31)24-6-7-25-20(32)30-21(3,4)5/h8-11H,6-7H2,1-5H3,(H,24,31)(H2,25,30,32)(H,26,28,29)/t11-/m0/s1.
What are the key properties of N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoylamino)ethyl]-5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146418389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).