N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide

C26H26N8O2 — CID 175285409

IUPACN-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cnc3c(N(c4ccccc4)N4CCN(C)CC4)ncnc32)c1
InChIInChI=1S/C26H26N8O2/c1-3-22(35)30-19-8-7-11-21(16-19)33-23(36)17-27-24-25(33)28-18-29-26(24)34(20-9-5-4-6-10-20)32-14-12-31(2)13-15-32/h3-11,16-18H,1,12-15H2,2H3,(H,30,35)
InChIKeyHHFYAXZIEYDCJB-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.60
Rot. Bonds6

About N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide

N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 175285409) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
PubChem CID175285409
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC NameN-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cnc3c(N(c4ccccc4)N4CCN(C)CC4)ncnc32)c1
InChIInChI=1S/C26H26N8O2/c1-3-22(35)30-19-8-7-11-21(16-19)33-23(36)17-27-24-25(33)28-18-29-26(24)34(20-9-5-4-6-10-20)32-14-12-31(2)13-15-32/h3-11,16-18H,1,12-15H2,2H3,(H,30,35)
InChIKeyHHFYAXZIEYDCJB-UHFFFAOYSA-N
XLogP2.60
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
CID 144693076
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
N-[3-[2-[(4-acetamidocyclohexa-1,3-dien-1-yl)amino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 163969656
N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185982
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102
N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474759
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398764
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[5-methyl-2-[[3-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 86303860
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475783

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide (CID 175285409) is N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)cnc3c(N(c4ccccc4)N4CCN(C)CC4)ncnc32)c1.
What is the InChIKey of N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is HHFYAXZIEYDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-3-22(35)30-19-8-7-11-21(16-19)33-23(36)17-27-24-25(33)28-18-29-26(24)34(20-9-5-4-6-10-20)32-14-12-31(2)13-15-32/h3-11,16-18H,1,12-15H2,2H3,(H,30,35).
What are the key properties of N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 482.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175285409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).