2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide

C31H39ClN6O4 — CID 175637155

IUPAC2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(C(C)NC(=O)CN(C)C(CCN)c2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C=O)c1
InChIInChI=1S/C31H39ClN6O4/c1-20(21-5-4-6-25(16-21)41-3)35-29(40)18-38(2)28(9-12-33)26-8-7-22(15-23(26)19-39)30-27(32)17-34-31(37-30)36-24-10-13-42-14-11-24/h4-8,15-17,19-20,24,28H,9-14,18,33H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyGDXNPNWYXIBQOY-UHFFFAOYSA-N
MW595.14 g/mol
LogP4.41
Rot. Bonds13

About 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide

2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 175637155) has the molecular formula C31H39ClN6O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID175637155
Molecular FormulaC31H39ClN6O4
Molecular Weight595.14 g/mol
Exact Mass594.27
IUPAC Name2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(C(C)NC(=O)CN(C)C(CCN)c2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C=O)c1
InChIInChI=1S/C31H39ClN6O4/c1-20(21-5-4-6-25(16-21)41-3)35-29(40)18-38(2)28(9-12-33)26-8-7-22(15-23(26)19-39)30-27(32)17-34-31(37-30)36-24-10-13-42-14-11-24/h4-8,15-17,19-20,24,28H,9-14,18,33H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyGDXNPNWYXIBQOY-UHFFFAOYSA-N
XLogP4.41
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.14
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide (CID 175637155) is 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(C(C)NC(=O)CN(C)C(CCN)c2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C=O)c1.
What is the InChIKey of 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is GDXNPNWYXIBQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O4/c1-20(21-5-4-6-25(16-21)41-3)35-29(40)18-38(2)28(9-12-33)26-8-7-22(15-23(26)19-39)30-27(32)17-34-31(37-30)36-24-10-13-42-14-11-24/h4-8,15-17,19-20,24,28H,9-14,18,33H2,1-3H3,(H,35,40)(H,34,36,37).
What are the key properties of 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 595.14 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-formylphenyl]propyl]-methylamino]-N-[1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 175637155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).