1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one

C29H28N8O2 — CID 158178792

IUPAC1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ccnc6c5)c(C)c4)c3n2)CC1
InChIInChI=1S/C29H28N8O2/c1-3-22(38)15-20-6-10-37(11-7-20)29-31-17-24-27(35-29)28(33-18-32-24)34-21-4-5-25(19(2)14-21)39-23-8-12-36-13-9-30-26(36)16-23/h3-5,8-9,12-14,16-18,20H,1,6-7,10-11,15H2,2H3,(H,32,33,34)
InChIKeyFYIAVXOXJYHYRT-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.27
Rot. Bonds8

About 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one

1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one (PubChem CID 158178792) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one
PubChem CID158178792
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ccnc6c5)c(C)c4)c3n2)CC1
InChIInChI=1S/C29H28N8O2/c1-3-22(38)15-20-6-10-37(11-7-20)29-31-17-24-27(35-29)28(33-18-32-24)34-21-4-5-25(19(2)14-21)39-23-8-12-36-13-9-30-26(36)16-23/h3-5,8-9,12-14,16-18,20H,1,6-7,10-11,15H2,2H3,(H,32,33,34)
InChIKeyFYIAVXOXJYHYRT-UHFFFAOYSA-N
XLogP5.27
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166029168
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
tert-butyl N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 166806984
N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927873
N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-6-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
CID 58139948
6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318589
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-2-propylpentanamide
CID 71196517
1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-3-methoxypropan-2-one
CID 58140197
1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166544130
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
CID 159057652
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-fluoro-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 155482989

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one?
The IUPAC name of 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one (CID 158178792) is 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one.
What is the SMILES notation for 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one?
The canonical SMILES for 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one is C=CC(=O)CC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ccnc6c5)c(C)c4)c3n2)CC1.
What is the InChIKey of 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one?
The InChIKey is FYIAVXOXJYHYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-3-22(38)15-20-6-10-37(11-7-20)29-31-17-24-27(35-29)28(33-18-32-24)34-21-4-5-25(19(2)14-21)39-23-8-12-36-13-9-30-26(36)16-23/h3-5,8-9,12-14,16-18,20H,1,6-7,10-11,15H2,2H3,(H,32,33,34).
What are the key properties of 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one?
1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one has a molecular weight of 520.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one is sourced from PubChem (CID 158178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).