N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

C27H38N4O — CID 166909909

IUPACN-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Nc4ccnc(C#N)n4)CCC32)C1
InChIInChI=1S/C27H38N4O/c1-3-4-17-5-7-19-18(15-17)6-8-21-20(19)11-13-27(2)22(21)9-10-23(27)26(32)31-24-12-14-29-25(16-28)30-24/h12,14,17-23H,3-11,13,15H2,1-2H3,(H,29,30,31,32)
InChIKeyMOVFPCBKEBRTGS-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.97
Rot. Bonds4

About N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 166909909) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID166909909
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC NameN-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Nc4ccnc(C#N)n4)CCC32)C1
InChIInChI=1S/C27H38N4O/c1-3-4-17-5-7-19-18(15-17)6-8-21-20(19)11-13-27(2)22(21)9-10-23(27)26(32)31-24-12-14-29-25(16-28)30-24/h12,14,17-23H,3-11,13,15H2,1-2H3,(H,29,30,31,32)
InChIKeyMOVFPCBKEBRTGS-UHFFFAOYSA-N
XLogP5.97
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 166909909) is N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Nc4ccnc(C#N)n4)CCC32)C1.
What is the InChIKey of N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is MOVFPCBKEBRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-3-4-17-5-7-19-18(15-17)6-8-21-20(19)11-13-27(2)22(21)9-10-23(27)26(32)31-24-12-14-29-25(16-28)30-24/h12,14,17-23H,3-11,13,15H2,1-2H3,(H,29,30,31,32).
What are the key properties of N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 434.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 166909909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).