N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C24H30F2N6O2 — CID 118369658

IUPACN-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCN1CC(NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H30F2N6O2/c1-31-12-18(15-2-3-19(25)20(26)10-15)22(13-31)30-24(33)32-7-4-16-11-27-23(29-21(16)14-32)28-17-5-8-34-9-6-17/h2-3,10-11,17-18,22H,4-9,12-14H2,1H3,(H,30,33)(H,27,28,29)/t18-,22?/m0/s1
InChIKeyLXTSADQVKUFMRE-HXBUSHRASA-N
MW472.54 g/mol
LogP2.51
Rot. Bonds4

About N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369658) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369658
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC NameN-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCN1CC(NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H30F2N6O2/c1-31-12-18(15-2-3-19(25)20(26)10-15)22(13-31)30-24(33)32-7-4-16-11-27-23(29-21(16)14-32)28-17-5-8-34-9-6-17/h2-3,10-11,17-18,22H,4-9,12-14H2,1H3,(H,30,33)(H,27,28,29)/t18-,22?/m0/s1
InChIKeyLXTSADQVKUFMRE-HXBUSHRASA-N
XLogP2.51
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369658) is N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CN1CC(NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is LXTSADQVKUFMRE-HXBUSHRASA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-31-12-18(15-2-3-19(25)20(26)10-15)22(13-31)30-24(33)32-7-4-16-11-27-23(29-21(16)14-32)28-17-5-8-34-9-6-17/h2-3,10-11,17-18,22H,4-9,12-14H2,1H3,(H,30,33)(H,27,28,29)/t18-,22?/m0/s1.
What are the key properties of N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).