2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide

C23H31ClN4O4 — CID 134372107

IUPAC2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
SMILESCC(O)COc1ncnc(N2CCC(Oc3ccc(C(C)C(=O)NC(C)C)cc3)C2)c1Cl
InChIInChI=1S/C23H31ClN4O4/c1-14(2)27-22(30)16(4)17-5-7-18(8-6-17)32-19-9-10-28(11-19)21-20(24)23(26-13-25-21)31-12-15(3)29/h5-8,13-16,19,29H,9-12H2,1-4H3,(H,27,30)
InChIKeyKQXFHWUHYQEOEP-UHFFFAOYSA-N
MW462.98 g/mol
LogP3.18
Rot. Bonds9

About 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide

2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide (PubChem CID 134372107) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
PubChem CID134372107
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
SMILESCC(O)COc1ncnc(N2CCC(Oc3ccc(C(C)C(=O)NC(C)C)cc3)C2)c1Cl
InChIInChI=1S/C23H31ClN4O4/c1-14(2)27-22(30)16(4)17-5-7-18(8-6-17)32-19-9-10-28(11-19)21-20(24)23(26-13-25-21)31-12-15(3)29/h5-8,13-16,19,29H,9-12H2,1-4H3,(H,27,30)
InChIKeyKQXFHWUHYQEOEP-UHFFFAOYSA-N
XLogP3.18
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(oxan-4-yl)propanamide
CID 134372171
N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 123858132
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]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-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-6-fluorohexan-3-one
CID 161326856
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
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824968
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
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]-N-(2-fluoroethyl)propanamide
CID 118919489
N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide (CID 134372107) is 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide is CC(O)COc1ncnc(N2CCC(Oc3ccc(C(C)C(=O)NC(C)C)cc3)C2)c1Cl.
What is the InChIKey of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide?
The InChIKey is KQXFHWUHYQEOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-14(2)27-22(30)16(4)17-5-7-18(8-6-17)32-19-9-10-28(11-19)21-20(24)23(26-13-25-21)31-12-15(3)29/h5-8,13-16,19,29H,9-12H2,1-4H3,(H,27,30).
What are the key properties of 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide?
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide has a molecular weight of 462.98 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 134372107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).