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

C23H30F2N6O2 — CID 140626377

IUPACN-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(CCO)C[C@H]1c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C23H30F2N6O2/c1-14(2)27-22-26-10-16-5-6-31(13-20(16)28-22)23(33)29-21-12-30(7-8-32)11-17(21)15-3-4-18(24)19(25)9-15/h3-4,9-10,14,17,21,32H,5-8,11-13H2,1-2H3,(H,29,33)(H,26,27,28)/t17-,21+/m0/s1
InChIKeyHRLGABNTUVURKK-LAUBAEHRSA-N
MW460.53 g/mol
LogP2.10
Rot. Bonds6

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

N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 140626377) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID140626377
Molecular FormulaC23H30F2N6O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC NameN-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(CCO)C[C@H]1c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C23H30F2N6O2/c1-14(2)27-22-26-10-16-5-6-31(13-20(16)28-22)23(33)29-21-12-30(7-8-32)11-17(21)15-3-4-18(24)19(25)9-15/h3-4,9-10,14,17,21,32H,5-8,11-13H2,1-2H3,(H,29,33)(H,26,27,28)/t17-,21+/m0/s1
InChIKeyHRLGABNTUVURKK-LAUBAEHRSA-N
XLogP2.10
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-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-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 140626377) is N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(CCO)C[C@H]1c1ccc(F)c(F)c1)CC2.
What is the InChIKey of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is HRLGABNTUVURKK-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-14(2)27-22-26-10-16-5-6-31(13-20(16)28-22)23(33)29-21-12-30(7-8-32)11-17(21)15-3-4-18(24)19(25)9-15/h3-4,9-10,14,17,21,32H,5-8,11-13H2,1-2H3,(H,29,33)(H,26,27,28)/t17-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140626377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).