N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide

C25H35ClN4O4 — CID 123858132

IUPACN-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCC(C)NC(=O)C(C)c1ccc(OC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H35ClN4O4/c1-6-16(2)29-23(31)17(3)18-7-9-19(10-8-18)34-20-11-12-30(13-20)22-21(26)24(28-15-27-22)33-14-25(4,5)32/h7-10,15-17,20,32H,6,11-14H2,1-5H3,(H,29,31)
InChIKeyPNXPTVIWQHCENN-UHFFFAOYSA-N
MW491.03 g/mol
LogP3.96
Rot. Bonds10

About N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide

N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide (PubChem CID 123858132) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
PubChem CID123858132
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC NameN-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCC(C)NC(=O)C(C)c1ccc(OC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C25H35ClN4O4/c1-6-16(2)29-23(31)17(3)18-7-9-19(10-8-18)34-20-11-12-30(13-20)22-21(26)24(28-15-27-22)33-14-25(4,5)32/h7-10,15-17,20,32H,6,11-14H2,1-5H3,(H,29,31)
InChIKeyPNXPTVIWQHCENN-UHFFFAOYSA-N
XLogP3.96
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide
CID 123382122
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one
CID 158470832
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-6-fluorohexan-3-one
CID 161326856
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 134372107
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 118919495
2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methoxy]phenyl]-N-cyclopropylpropanamide
CID 154008269
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
CID 134372171
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide
CID 118919489
N-[(1S)-1-[4-[(3R)-1-[6-(butan-2-ylamino)-5-chloropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825299
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one
CID 159320491
N-[(1S)-1-[4-[(3R)-1-[5-methoxy-6-(2-methoxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303364

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The IUPAC name of N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide (CID 123858132) is N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The canonical SMILES for N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide is CCC(C)NC(=O)C(C)c1ccc(OC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The InChIKey is PNXPTVIWQHCENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-6-16(2)29-23(31)17(3)18-7-9-19(10-8-18)34-20-11-12-30(13-20)22-21(26)24(28-15-27-22)33-14-25(4,5)32/h7-10,15-17,20,32H,6,11-14H2,1-5H3,(H,29,31).
What are the key properties of N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide?
N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide has a molecular weight of 491.03 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide is sourced from PubChem (CID 123858132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).