5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine

C31H32ClN6O3P — CID 146622297

IUPAC5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNCc2cccnc2)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
InChIInChI=1S/C31H32ClN6O3P/c1-40-28-13-11-23(41-16-15-34-19-21-7-6-14-33-18-21)17-27(28)37-31-35-20-25(32)30(38-31)36-26-12-10-22-8-4-5-9-24(22)29(26)42(2,3)39/h4-14,17-18,20,34H,15-16,19H2,1-3H3,(H2,35,36,37,38)
InChIKeyYNQQKXBDJBCZBR-UHFFFAOYSA-N
MW603.06 g/mol
LogP6.59
Rot. Bonds12

About 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 146622297) has the molecular formula C31H32ClN6O3P and a molecular weight of 603.06 g/mol. Its IUPAC name is 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID146622297
Molecular FormulaC31H32ClN6O3P
Molecular Weight603.06 g/mol
Exact Mass602.20
IUPAC Name5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNCc2cccnc2)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
InChIInChI=1S/C31H32ClN6O3P/c1-40-28-13-11-23(41-16-15-34-19-21-7-6-14-33-18-21)17-27(28)37-31-35-20-25(32)30(38-31)36-26-12-10-22-8-4-5-9-24(22)29(26)42(2,3)39/h4-14,17-18,20,34H,15-16,19H2,1-3H3,(H2,35,36,37,38)
InChIKeyYNQQKXBDJBCZBR-UHFFFAOYSA-N
XLogP6.59
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.06
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine (CID 146622297) is 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine is COc1ccc(OCCNCc2cccnc2)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is YNQQKXBDJBCZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN6O3P/c1-40-28-13-11-23(41-16-15-34-19-21-7-6-14-33-18-21)17-27(28)37-31-35-20-25(32)30(38-31)36-26-12-10-22-8-4-5-9-24(22)29(26)42(2,3)39/h4-14,17-18,20,34H,15-16,19H2,1-3H3,(H2,35,36,37,38).
What are the key properties of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 603.06 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-[2-(pyridin-3-ylmethylamino)ethoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).