[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

C35H36ClN5O5 — CID 90768406

IUPAC[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)nc1N(C)CC(=O)NC1CCCC1
InChIInChI=1S/C35H36ClN5O5/c1-23(42)45-33-34(36)39-30(40-35(33)41(2)22-32(44)38-26-8-6-7-9-26)20-24-12-16-27(17-13-24)37-31(43)21-25-14-18-29(19-15-25)46-28-10-4-3-5-11-28/h3-5,10-19,26H,6-9,20-22H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyLOTUSDDKSDHWFW-UHFFFAOYSA-N
MW642.16 g/mol
LogP6.11
Rot. Bonds12

About [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 90768406) has the molecular formula C35H36ClN5O5 and a molecular weight of 642.16 g/mol. Its IUPAC name is [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID90768406
Molecular FormulaC35H36ClN5O5
Molecular Weight642.16 g/mol
Exact Mass641.24
IUPAC Name[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)nc1N(C)CC(=O)NC1CCCC1
InChIInChI=1S/C35H36ClN5O5/c1-23(42)45-33-34(36)39-30(40-35(33)41(2)22-32(44)38-26-8-6-7-9-26)20-24-12-16-27(17-13-24)37-31(43)21-25-14-18-29(19-15-25)46-28-10-4-3-5-11-28/h3-5,10-19,26H,6-9,20-22H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyLOTUSDDKSDHWFW-UHFFFAOYSA-N
XLogP6.11
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.16
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528014
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527793
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527994
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527747
(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide
CID 44527786
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527794
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527995
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 44528015
2-[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11204479
2-[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11238398
2-[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11365731
[4-[2-Acetamido-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]-3-oxopropyl]phenyl] acetate
CID 57716474

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (CID 90768406) is [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)nc1N(C)CC(=O)NC1CCCC1.
What is the InChIKey of [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is LOTUSDDKSDHWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O5/c1-23(42)45-33-34(36)39-30(40-35(33)41(2)22-32(44)38-26-8-6-7-9-26)20-24-12-16-27(17-13-24)37-31(43)21-25-14-18-29(19-15-25)46-28-10-4-3-5-11-28/h3-5,10-19,26H,6-9,20-22H2,1-2H3,(H,37,43)(H,38,44).
What are the key properties of [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 642.16 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 90768406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).