N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine

C26H21ClN6 — CID 11546946

IUPACN-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine
SMILESNc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C26H21ClN6/c27-23-6-2-1-5-22(23)25-13-12-24(33(25)16-20-4-3-7-26(28)32-20)18-8-10-19(11-9-18)31-21-14-29-17-30-15-21/h1-15,17,31H,16H2,(H2,28,32)
InChIKeyCMRVVFISLQYZNR-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.03
Rot. Bonds6

About N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine

N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine (PubChem CID 11546946) has the molecular formula C26H21ClN6 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine
PubChem CID11546946
Molecular FormulaC26H21ClN6
Molecular Weight452.95 g/mol
Exact Mass452.15
IUPAC NameN-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine
SMILESNc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C26H21ClN6/c27-23-6-2-1-5-22(23)25-13-12-24(33(25)16-20-4-3-7-26(28)32-20)18-8-10-19(11-9-18)31-21-14-29-17-30-15-21/h1-15,17,31H,16H2,(H2,28,32)
InChIKeyCMRVVFISLQYZNR-UHFFFAOYSA-N
XLogP6.03
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-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-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine?
The IUPAC name of N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine (CID 11546946) is N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine.
What is the SMILES notation for N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine?
The canonical SMILES for N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine is Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1.
What is the InChIKey of N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine?
The InChIKey is CMRVVFISLQYZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6/c27-23-6-2-1-5-22(23)25-13-12-24(33(25)16-20-4-3-7-26(28)32-20)18-8-10-19(11-9-18)31-21-14-29-17-30-15-21/h1-15,17,31H,16H2,(H2,28,32).
What are the key properties of N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine?
N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine has a molecular weight of 452.95 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine is sourced from PubChem (CID 11546946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).