N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide

C25H31N7O3 — CID 118206506

IUPACN-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cncnc43)cc2NC2CCOCC2)CC1
InChIInChI=1S/C25H31N7O3/c1-26-24(33)16-2-4-18(5-3-16)31-25(34)20-14-28-22(12-21(20)30-19-7-10-35-11-8-19)32-9-6-17-13-27-15-29-23(17)32/h6,9,12-16,18-19H,2-5,7-8,10-11H2,1H3,(H,26,33)(H,28,30)(H,31,34)
InChIKeyLOARTXLIPHIIKA-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.44
Rot. Bonds6

About N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide

N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (PubChem CID 118206506) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
PubChem CID118206506
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC NameN-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cncnc43)cc2NC2CCOCC2)CC1
InChIInChI=1S/C25H31N7O3/c1-26-24(33)16-2-4-18(5-3-16)31-25(34)20-14-28-22(12-21(20)30-19-7-10-35-11-8-19)32-9-6-17-13-27-15-29-23(17)32/h6,9,12-16,18-19H,2-5,7-8,10-11H2,1H3,(H,26,33)(H,28,30)(H,31,34)
InChIKeyLOARTXLIPHIIKA-UHFFFAOYSA-N
XLogP2.44
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (CID 118206506) is N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is CNC(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cncnc43)cc2NC2CCOCC2)CC1.
What is the InChIKey of N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The InChIKey is LOARTXLIPHIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-26-24(33)16-2-4-18(5-3-16)31-25(34)20-14-28-22(12-21(20)30-19-7-10-35-11-8-19)32-9-6-17-13-27-15-29-23(17)32/h6,9,12-16,18-19H,2-5,7-8,10-11H2,1H3,(H,26,33)(H,28,30)(H,31,34).
What are the key properties of N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is sourced from PubChem (CID 118206506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).