N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H27Cl2N5O2 — CID 159787508

IUPACN-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H27Cl2N5O2/c1-13(12-30)6-21-26-8-15-4-5-29(11-20(15)27-21)22(31)28-19-10-25-9-16(19)14-2-3-17(23)18(24)7-14/h2-3,7-8,13,16,19,25,30H,4-6,9-12H2,1H3,(H,28,31)/t13-,16+,19-/m1/s1
InChIKeyNIDGFBKKRMGDLV-ACWOFJMJSA-N
MW464.40 g/mol
LogP2.78
Rot. Bonds5

About N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 159787508) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID159787508
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC NameN-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H27Cl2N5O2/c1-13(12-30)6-21-26-8-15-4-5-29(11-20(15)27-21)22(31)28-19-10-25-9-16(19)14-2-3-17(23)18(24)7-14/h2-3,7-8,13,16,19,25,30H,4-6,9-12H2,1H3,(H,28,31)/t13-,16+,19-/m1/s1
InChIKeyNIDGFBKKRMGDLV-ACWOFJMJSA-N
XLogP2.78
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 159787508) is N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is NIDGFBKKRMGDLV-ACWOFJMJSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-13(12-30)6-21-26-8-15-4-5-29(11-20(15)27-21)22(31)28-19-10-25-9-16(19)14-2-3-17(23)18(24)7-14/h2-3,7-8,13,16,19,25,30H,4-6,9-12H2,1H3,(H,28,31)/t13-,16+,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159787508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).