2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide

C26H35ClN4O4 — CID 144745063

IUPAC2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide
SMILESCC(C(=O)NCC1COC1)c1ccc(CC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C26H35ClN4O4/c1-17(24(32)28-11-20-13-34-14-20)21-6-4-18(5-7-21)10-19-8-9-31(12-19)23-22(27)25(30-16-29-23)35-15-26(2,3)33/h4-7,16-17,19-20,33H,8-15H2,1-3H3,(H,28,32)
InChIKeyDJFKWCUNKJGZPC-UHFFFAOYSA-N
MW503.04 g/mol
LogP3.21
Rot. Bonds10

About 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide

2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide (PubChem CID 144745063) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide
PubChem CID144745063
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide
SMILESCC(C(=O)NCC1COC1)c1ccc(CC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C26H35ClN4O4/c1-17(24(32)28-11-20-13-34-14-20)21-6-4-18(5-7-21)10-19-8-9-31(12-19)23-22(27)25(30-16-29-23)35-15-26(2,3)33/h4-7,16-17,19-20,33H,8-15H2,1-3H3,(H,28,32)
InChIKeyDJFKWCUNKJGZPC-UHFFFAOYSA-N
XLogP3.21
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide?
The IUPAC name of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide (CID 144745063) is 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide?
The canonical SMILES for 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide is CC(C(=O)NCC1COC1)c1ccc(CC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide?
The InChIKey is DJFKWCUNKJGZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-17(24(32)28-11-20-13-34-14-20)21-6-4-18(5-7-21)10-19-8-9-31(12-19)23-22(27)25(30-16-29-23)35-15-26(2,3)33/h4-7,16-17,19-20,33H,8-15H2,1-3H3,(H,28,32).
What are the key properties of 2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide?
2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide has a molecular weight of 503.04 g/mol, XLogP of 3.21, 10 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-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide is sourced from PubChem (CID 144745063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).