1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C27H28N6O2 — CID 167661021

IUPAC1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccoc12
InChIInChI=1S/C27H28N6O2/c1-3-22(34)18-19-6-4-5-7-23(19)29-26-25-24(12-17-35-25)30-27(31-26)28-20-8-10-21(11-9-20)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16,18H2,2H3,(H2,28,29,30,31)
InChIKeyRYPBDSMKYSMTGJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.76
Rot. Bonds8

About 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 167661021) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID167661021
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccoc12
InChIInChI=1S/C27H28N6O2/c1-3-22(34)18-19-6-4-5-7-23(19)29-26-25-24(12-17-35-25)30-27(31-26)28-20-8-10-21(11-9-20)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16,18H2,2H3,(H2,28,29,30,31)
InChIKeyRYPBDSMKYSMTGJ-UHFFFAOYSA-N
XLogP4.76
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167597220
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68756164
1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 56959209
2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
CID 68754004
N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155432598
2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415521
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 154573782
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284863

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 167661021) is 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccoc12.
What is the InChIKey of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is RYPBDSMKYSMTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-22(34)18-19-6-4-5-7-23(19)29-26-25-24(12-17-35-25)30-27(31-26)28-20-8-10-21(11-9-20)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16,18H2,2H3,(H2,28,29,30,31).
What are the key properties of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 468.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 167661021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).