N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C18H21N7 — CID 168773898

IUPACN-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC[C@H](C)Nc1ncc2c(-c3ccc4nnn(CC)c4c3)c[nH]c2n1
InChIInChI=1S/C18H21N7/c1-4-11(3)21-18-20-10-14-13(9-19-17(14)22-18)12-6-7-15-16(8-12)25(5-2)24-23-15/h6-11H,4-5H2,1-3H3,(H2,19,20,21,22)/t11-/m0/s1
InChIKeyWXSFLXJUTAQZRQ-NSHDSACASA-N
MW335.42 g/mol
LogP3.60
Rot. Bonds5

About N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773898) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773898
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC[C@H](C)Nc1ncc2c(-c3ccc4nnn(CC)c4c3)c[nH]c2n1
InChIInChI=1S/C18H21N7/c1-4-11(3)21-18-20-10-14-13(9-19-17(14)22-18)12-6-7-15-16(8-12)25(5-2)24-23-15/h6-11H,4-5H2,1-3H3,(H2,19,20,21,22)/t11-/m0/s1
InChIKeyWXSFLXJUTAQZRQ-NSHDSACASA-N
XLogP3.60
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773186
5-(3-ethylbenzotriazol-5-yl)-N-[(1-fluorocyclobutyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774235
N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772628
[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168772929
5-(3-methylbenzotriazol-5-yl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773982
N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 168773252
5-imidazo[1,2-a]pyridin-6-yl-N-[(2S)-1-methoxypropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773461
5-imidazo[1,2-a]pyrimidin-6-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772504
[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168772615
1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 168773965
N-(2-fluoro-2-methylpropyl)-5-[2-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 168773621
2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid
CID 164611269

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773898) is N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CC[C@H](C)Nc1ncc2c(-c3ccc4nnn(CC)c4c3)c[nH]c2n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is WXSFLXJUTAQZRQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N7/c1-4-11(3)21-18-20-10-14-13(9-19-17(14)22-18)12-6-7-15-16(8-12)25(5-2)24-23-15/h6-11H,4-5H2,1-3H3,(H2,19,20,21,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 335.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).