N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide

C29H35N5O3 — CID 90456631

IUPACN-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H35N5O3/c1-20(2)26-16-22(6-7-30-26)29(35)31-24-5-4-21(3)25(19-24)23-17-27(33-8-12-36-13-9-33)32-28(18-23)34-10-14-37-15-11-34/h4-7,16-20H,8-15H2,1-3H3,(H,31,35)
InChIKeyOIVLQHCLBDDPPE-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.50
Rot. Bonds6

About N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide

N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide (PubChem CID 90456631) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
PubChem CID90456631
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H35N5O3/c1-20(2)26-16-22(6-7-30-26)29(35)31-24-5-4-21(3)25(19-24)23-17-27(33-8-12-36-13-9-33)32-28(18-23)34-10-14-37-15-11-34/h4-7,16-20H,8-15H2,1-3H3,(H,31,35)
InChIKeyOIVLQHCLBDDPPE-UHFFFAOYSA-N
XLogP4.50
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide (CID 90456631) is N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
The InChIKey is OIVLQHCLBDDPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20(2)26-16-22(6-7-30-26)29(35)31-24-5-4-21(3)25(19-24)23-17-27(33-8-12-36-13-9-33)32-28(18-23)34-10-14-37-15-11-34/h4-7,16-20H,8-15H2,1-3H3,(H,31,35).
What are the key properties of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 90456631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).