5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

C30H37ClN6O — CID 166872542

About 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 166872542) has the molecular formula C30H37ClN6O and a molecular weight of 533.12 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 166872542
• Molecular Formula: C30H37ClN6O
• Molecular Weight: 533.12 g/mol
• Exact Mass: 532.27
• IUPAC Name: 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• SMILES: Clc1cnc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nc1Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C30H37ClN6O/c31-27-20-32-30(35-29(27)34-28-6-2-1-5-24(28)21-36-15-17-38-18-16-36)33-25-10-7-22-8-11-26(12-9-23(22)19-25)37-13-3-4-14-37/h1-2,5-7,10,19-20,26H,3-4,8-9,11-18,21H2,(H2,32,33,34,35)
• InChIKey: SBGYLUYENFZHRK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.12
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 166872542) is 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is Clc1cnc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nc1Nc1ccccc1CN1CCOCC1.

What is the InChIKey of 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The InChIKey is SBGYLUYENFZHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O/c31-27-20-32-30(35-29(27)34-28-6-2-1-5-24(28)21-36-15-17-38-18-16-36)33-25-10-7-22-8-11-26(12-9-23(22)19-25)37-13-3-4-14-37/h1-2,5-7,10,19-20,26H,3-4,8-9,11-18,21H2,(H2,32,33,34,35).

What are the key properties of 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 533.12 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-(morpholin-4-ylmethyl)phenyl]-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166872542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).