2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H28ClFN6O — CID 118030056

IUPAC2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C22H28ClFN6O/c1-3-13(2)27-21-26-9-15-6-7-30(12-20(15)28-21)22(31)29-19-11-25-10-16(19)14-4-5-17(23)18(24)8-14/h4-5,8-9,13,16,19,25H,3,6-7,10-12H2,1-2H3,(H,29,31)(H,26,27,28)/t13?,16-,19+/m0/s1
InChIKeyAWNUQZMRHXDDEK-MRJVUNAPSA-N
MW446.96 g/mol
LogP3.30
Rot. Bonds5

About 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118030056) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118030056
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC Name2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C22H28ClFN6O/c1-3-13(2)27-21-26-9-15-6-7-30(12-20(15)28-21)22(31)29-19-11-25-10-16(19)14-4-5-17(23)18(24)8-14/h4-5,8-9,13,16,19,25H,3,6-7,10-12H2,1-2H3,(H,29,31)(H,26,27,28)/t13?,16-,19+/m0/s1
InChIKeyAWNUQZMRHXDDEK-MRJVUNAPSA-N
XLogP3.30
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-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 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118030056) is 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is AWNUQZMRHXDDEK-MRJVUNAPSA-N. The full InChI is InChI=1S/C22H28ClFN6O/c1-3-13(2)27-21-26-9-15-6-7-30(12-20(15)28-21)22(31)29-19-11-25-10-16(19)14-4-5-17(23)18(24)8-14/h4-5,8-9,13,16,19,25H,3,6-7,10-12H2,1-2H3,(H,29,31)(H,26,27,28)/t13?,16-,19+/m0/s1.
What are the key properties of 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118030056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).