2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide

C33H38N6O2 — CID 44587862

IUPAC2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3cnc(C#N)nc3NCC3CCC4(CC3)CC4)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C33H38N6O2/c1-39-17-11-25(12-18-39)41-26-7-8-29(27(19-26)24-5-3-2-4-6-24)37-32(40)28-22-35-30(20-34)38-31(28)36-21-23-9-13-33(14-10-23)15-16-33/h2-8,19,22-23,25H,9-18,21H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyPTUYLYPDSJMPGU-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.12
Rot. Bonds8

About 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide

2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 44587862) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID44587862
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3cnc(C#N)nc3NCC3CCC4(CC3)CC4)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C33H38N6O2/c1-39-17-11-25(12-18-39)41-26-7-8-29(27(19-26)24-5-3-2-4-6-24)37-32(40)28-22-35-30(20-34)38-31(28)36-21-23-9-13-33(14-10-23)15-16-33/h2-8,19,22-23,25H,9-18,21H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyPTUYLYPDSJMPGU-UHFFFAOYSA-N
XLogP6.12
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide (CID 44587862) is 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide is CN1CCC(Oc2ccc(NC(=O)c3cnc(C#N)nc3NCC3CCC4(CC3)CC4)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is PTUYLYPDSJMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-39-17-11-25(12-18-39)41-26-7-8-29(27(19-26)24-5-3-2-4-6-24)37-32(40)28-22-35-30(20-34)38-31(28)36-21-23-9-13-33(14-10-23)15-16-33/h2-8,19,22-23,25H,9-18,21H2,1H3,(H,37,40)(H,35,36,38).
What are the key properties of 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 550.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(1-methylpiperidin-4-yl)oxy-2-phenylphenyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44587862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).