N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C27H34N8O — CID 166627280

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(OC)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H34N8O/c1-5-33-11-13-34(14-12-33)17-20-8-9-24(29-15-20)31-27-30-16-23(36-4)25(32-27)22-18-35(19(2)3)26-21(22)7-6-10-28-26/h6-10,15-16,18-19H,5,11-14,17H2,1-4H3,(H,29,30,31,32)
InChIKeyFRDUGOTXGUABSQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.36
Rot. Bonds8

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166627280) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166627280
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(OC)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H34N8O/c1-5-33-11-13-34(14-12-33)17-20-8-9-24(29-15-20)31-27-30-16-23(36-4)25(32-27)22-18-35(19(2)3)26-21(22)7-6-10-28-26/h6-10,15-16,18-19H,5,11-14,17H2,1-4H3,(H,29,30,31,32)
InChIKeyFRDUGOTXGUABSQ-UHFFFAOYSA-N
XLogP4.36
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)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-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166627280) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(OC)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is FRDUGOTXGUABSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-5-33-11-13-34(14-12-33)17-20-8-9-24(29-15-20)31-27-30-16-23(36-4)25(32-27)22-18-35(19(2)3)26-21(22)7-6-10-28-26/h6-10,15-16,18-19H,5,11-14,17H2,1-4H3,(H,29,30,31,32).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 486.62 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166627280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).