[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone

C37H40ClN4O2PS — CID 171636224

IUPAC[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone
SMILESCCC(CO)CCNc1ncncc1C(=O)c1cc(Cc2cc(Cl)ccc2CCNP(c2ccccc2)c2ccccc2)c(C)s1
InChIInChI=1S/C37H40ClN4O2PS/c1-3-27(24-43)16-18-40-37-34(23-39-25-41-37)36(44)35-22-29(26(2)46-35)20-30-21-31(38)15-14-28(30)17-19-42-45(32-10-6-4-7-11-32)33-12-8-5-9-13-33/h4-15,21-23,25,27,42-43H,3,16-20,24H2,1-2H3,(H,39,40,41)
InChIKeyQNFNMHQVCRUZIN-UHFFFAOYSA-N
MW671.25 g/mol
LogP7.32
Rot. Bonds16

About [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone

[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone (PubChem CID 171636224) has the molecular formula C37H40ClN4O2PS and a molecular weight of 671.25 g/mol. Its IUPAC name is [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone
PubChem CID171636224
Molecular FormulaC37H40ClN4O2PS
Molecular Weight671.25 g/mol
Exact Mass670.23
IUPAC Name[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone
SMILESCCC(CO)CCNc1ncncc1C(=O)c1cc(Cc2cc(Cl)ccc2CCNP(c2ccccc2)c2ccccc2)c(C)s1
InChIInChI=1S/C37H40ClN4O2PS/c1-3-27(24-43)16-18-40-37-34(23-39-25-41-37)36(44)35-22-29(26(2)46-35)20-30-21-31(38)15-14-28(30)17-19-42-45(32-10-6-4-7-11-32)33-12-8-5-9-13-33/h4-15,21-23,25,27,42-43H,3,16-20,24H2,1-2H3,(H,39,40,41)
InChIKeyQNFNMHQVCRUZIN-UHFFFAOYSA-N
XLogP7.32
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.25
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone (CID 171636224) is [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone is CCC(CO)CCNc1ncncc1C(=O)c1cc(Cc2cc(Cl)ccc2CCNP(c2ccccc2)c2ccccc2)c(C)s1.
What is the InChIKey of [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone?
The InChIKey is QNFNMHQVCRUZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN4O2PS/c1-3-27(24-43)16-18-40-37-34(23-39-25-41-37)36(44)35-22-29(26(2)46-35)20-30-21-31(38)15-14-28(30)17-19-42-45(32-10-6-4-7-11-32)33-12-8-5-9-13-33/h4-15,21-23,25,27,42-43H,3,16-20,24H2,1-2H3,(H,39,40,41).
What are the key properties of [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone?
[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone has a molecular weight of 671.25 g/mol, XLogP of 7.32, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 171636224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).