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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).