N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline

C20H27FN6O2S — CID 145312366

IUPACN-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(F)ccc1N.CN(C)CCCNC(=O)c1nc2cncnc2s1
InChIInChI=1S/C11H15N5OS.C9H12FNO/c1-16(2)5-3-4-13-9(17)11-15-8-6-12-7-14-10(8)18-11;1-6(2)12-9-5-7(10)3-4-8(9)11/h6-7H,3-5H2,1-2H3,(H,13,17);3-6H,11H2,1-2H3
InChIKeyAWWWZQNNLCIYOE-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.96
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline

N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline (PubChem CID 145312366) has the molecular formula C20H27FN6O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline
PubChem CID145312366
Molecular FormulaC20H27FN6O2S
Molecular Weight434.54 g/mol
Exact Mass434.19
IUPAC NameN-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(F)ccc1N.CN(C)CCCNC(=O)c1nc2cncnc2s1
InChIInChI=1S/C11H15N5OS.C9H12FNO/c1-16(2)5-3-4-13-9(17)11-15-8-6-12-7-14-10(8)18-11;1-6(2)12-9-5-7(10)3-4-8(9)11/h6-7H,3-5H2,1-2H3,(H,13,17);3-6H,11H2,1-2H3
InChIKeyAWWWZQNNLCIYOE-UHFFFAOYSA-N
XLogP2.96
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135333745
(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide
CID 145312311
N-[3-(dimethylamino)propyl]-7-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135333930
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(2-fluoropropoxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808120
6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide
CID 110488556
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 137350649
6-[1-(2,4-difluorophenyl)pyrazol-4-yl]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 3906197
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
5-(2,4-difluoroanilino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277881
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91456067
4-amino-N-[3-(dimethylamino)propyl]-3-(2-methylprop-2-enoxy)benzamide
CID 82070061
N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 145312558

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline?
The IUPAC name of N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline (CID 145312366) is N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline?
The canonical SMILES for N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline is CC(C)Oc1cc(F)ccc1N.CN(C)CCCNC(=O)c1nc2cncnc2s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline?
The InChIKey is AWWWZQNNLCIYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS.C9H12FNO/c1-16(2)5-3-4-13-9(17)11-15-8-6-12-7-14-10(8)18-11;1-6(2)12-9-5-7(10)3-4-8(9)11/h6-7H,3-5H2,1-2H3,(H,13,17);3-6H,11H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline?
N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline has a molecular weight of 434.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline is sourced from PubChem (CID 145312366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).