2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine

C28H26ClN7O — CID 155259322

IUPAC2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2ccnc3[nH]c(-c4ccccc4Cl)c(CO[C@H]4CCNC4)c23)nc2cncc(C3CC3)c12
InChIInChI=1S/C28H26ClN7O/c29-21-4-2-1-3-17(21)25-20(14-37-16-7-9-31-11-16)23-18(8-10-33-28(23)35-25)27-34-22-13-32-12-19(15-5-6-15)24(22)26(30)36-27/h1-4,8,10,12-13,15-16,31H,5-7,9,11,14H2,(H,33,35)(H2,30,34,36)/t16-/m0/s1
InChIKeySZCASFBFWRRAQA-INIZCTEOSA-N
MW512.02 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine

2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 155259322) has the molecular formula C28H26ClN7O and a molecular weight of 512.02 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID155259322
Molecular FormulaC28H26ClN7O
Molecular Weight512.02 g/mol
Exact Mass511.19
IUPAC Name2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2ccnc3[nH]c(-c4ccccc4Cl)c(CO[C@H]4CCNC4)c23)nc2cncc(C3CC3)c12
InChIInChI=1S/C28H26ClN7O/c29-21-4-2-1-3-17(21)25-20(14-37-16-7-9-31-11-16)23-18(8-10-33-28(23)35-25)27-34-22-13-32-12-19(15-5-6-15)24(22)26(30)36-27/h1-4,8,10,12-13,15-16,31H,5-7,9,11,14H2,(H,33,35)(H2,30,34,36)/t16-/m0/s1
InChIKeySZCASFBFWRRAQA-INIZCTEOSA-N
XLogP5.23
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388134
(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol
CID 118388689
N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388100
4-(5-cyclobutyl-4-methoxypyrido[3,4-d]pyrimidin-2-yl)-9H-pyrido[2,3-b]indole
CID 118388227
3-[(2,6-dichlorophenyl)methoxy]pyrrolidine
CID 62328259
N-[(1S,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 139473906
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099564
(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118234600
4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 144884987
3-[2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]pyridin-2-amine
CID 68927149
4-[4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-cyclobutylpyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118410193
5-cyclobutyl-N-(morpholin-3-ylmethyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine (CID 155259322) is 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine is Nc1nc(-c2ccnc3[nH]c(-c4ccccc4Cl)c(CO[C@H]4CCNC4)c23)nc2cncc(C3CC3)c12.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is SZCASFBFWRRAQA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26ClN7O/c29-21-4-2-1-3-17(21)25-20(14-37-16-7-9-31-11-16)23-18(8-10-33-28(23)35-25)27-34-22-13-32-12-19(15-5-6-15)24(22)26(30)36-27/h1-4,8,10,12-13,15-16,31H,5-7,9,11,14H2,(H,33,35)(H2,30,34,36)/t16-/m0/s1.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine?
2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 512.02 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155259322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).