N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine

C29H30N8O — CID 155394455

IUPACN-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine
SMILESCC1(C)CNCCC1Nc1nc(-c2ccnc(Nc3nc4ccccc4o3)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C29H30N8O/c1-29(2)16-30-11-10-23(29)35-27-25-19(17-7-8-17)14-31-15-21(25)33-26(37-27)18-9-12-32-24(13-18)36-28-34-20-5-3-4-6-22(20)38-28/h3-6,9,12-15,17,23,30H,7-8,10-11,16H2,1-2H3,(H,32,34,36)(H,33,35,37)
InChIKeyDQPGYHXQVOIDHW-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.65
Rot. Bonds6

About N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine

N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine (PubChem CID 155394455) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine
PubChem CID155394455
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC NameN-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine
SMILESCC1(C)CNCCC1Nc1nc(-c2ccnc(Nc3nc4ccccc4o3)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C29H30N8O/c1-29(2)16-30-11-10-23(29)35-27-25-19(17-7-8-17)14-31-15-21(25)33-26(37-27)18-9-12-32-24(13-18)36-28-34-20-5-3-4-6-22(20)38-28/h3-6,9,12-15,17,23,30H,7-8,10-11,16H2,1-2H3,(H,32,34,36)(H,33,35,37)
InChIKeyDQPGYHXQVOIDHW-UHFFFAOYSA-N
XLogP5.65
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

5-cyclopropyl-2-[2-(7,8-dihydro-4aH-pyrido[1,2-b]pyridazin-6-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 144884945
5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388704
5-cyclobutyl-2-[2-(cyclohexa-1,3-dien-1-ylamino)-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 144934749
5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388304
5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 118388479
6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile
CID 118388315
4-tert-butyl-N-[4-[5-cyclobutyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 118388761
5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[2-[2-(5-ethynylpyrazol-1-yl)ethenylamino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 123297495
5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 90098813
5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[[2-(4-fluoroanilino)-4-pyridinyl]methyl]pyrido[3,4-d]pyrimidin-4-amine
CID 123164551
2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
CID 118224977
4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 155249930

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine (CID 155394455) is N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine is CC1(C)CNCCC1Nc1nc(-c2ccnc(Nc3nc4ccccc4o3)c2)nc2cncc(C3CC3)c12.
What is the InChIKey of N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine?
The InChIKey is DQPGYHXQVOIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-29(2)16-30-11-10-23(29)35-27-25-19(17-7-8-17)14-31-15-21(25)33-26(37-27)18-9-12-32-24(13-18)36-28-34-20-5-3-4-6-22(20)38-28/h3-6,9,12-15,17,23,30H,7-8,10-11,16H2,1-2H3,(H,32,34,36)(H,33,35,37).
What are the key properties of N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine?
N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine has a molecular weight of 506.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155394455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).