2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine

C27H23N7 — CID 118388516

IUPAC2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESC1=CC(c2cncc3nc(-c4ccnc(Nc5ccccc5)c4)nc(NC4C5CNC[C@H]54)c23)=C1
InChIInChI=1S/C27H23N7/c1-2-7-18(8-3-1)31-23-11-17(9-10-30-23)26-32-22-15-29-12-19(16-5-4-6-16)24(22)27(34-26)33-25-20-13-28-14-21(20)25/h1-12,15,20-21,25,28H,13-14H2,(H,30,31)(H,32,33,34)/t20-,21?,25?/m1/s1
InChIKeyVOOONGFQIJYJLE-JMOWIOHXSA-N
MW445.53 g/mol
LogP4.41
Rot. Bonds6

About 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine

2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388516) has the molecular formula C27H23N7 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118388516
Molecular FormulaC27H23N7
Molecular Weight445.53 g/mol
Exact Mass445.20
IUPAC Name2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESC1=CC(c2cncc3nc(-c4ccnc(Nc5ccccc5)c4)nc(NC4C5CNC[C@H]54)c23)=C1
InChIInChI=1S/C27H23N7/c1-2-7-18(8-3-1)31-23-11-17(9-10-30-23)26-32-22-15-29-12-19(16-5-4-6-16)24(22)27(34-26)33-25-20-13-28-14-21(20)25/h1-12,15,20-21,25,28H,13-14H2,(H,30,31)(H,32,33,34)/t20-,21?,25?/m1/s1
InChIKeyVOOONGFQIJYJLE-JMOWIOHXSA-N
XLogP4.41
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 118388705
(3S,4S)-4-[[5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-3-ol
CID 118388774
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 118410204
N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 118388194
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 144934858
4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine
CID 90098690
5-[2-(2-anilino-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-1-one
CID 90098918
N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 118388526
4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]-3-methylpiperidin-3-ol
CID 118388609
5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099346
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
CID 90098920
5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 90098813

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine (CID 118388516) is 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine is C1=CC(c2cncc3nc(-c4ccnc(Nc5ccccc5)c4)nc(NC4C5CNC[C@H]54)c23)=C1.
What is the InChIKey of 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is VOOONGFQIJYJLE-JMOWIOHXSA-N. The full InChI is InChI=1S/C27H23N7/c1-2-7-18(8-3-1)31-23-11-17(9-10-30-23)26-32-22-15-29-12-19(16-5-4-6-16)24(22)27(34-26)33-25-20-13-28-14-21(20)25/h1-12,15,20-21,25,28H,13-14H2,(H,30,31)(H,32,33,34)/t20-,21?,25?/m1/s1.
What are the key properties of 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine?
2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 445.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-4-pyridinyl)-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).