N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H29N7O2 — CID 155415442

IUPACN-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1
InChIInChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33)
InChIKeyGXJDMPRJLZBMRV-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.10
Rot. Bonds8

About N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155415442) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID155415442
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1
InChIInChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33)
InChIKeyGXJDMPRJLZBMRV-UHFFFAOYSA-N
XLogP5.10
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.10
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155415442) is N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1.
What is the InChIKey of N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GXJDMPRJLZBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33).
What are the key properties of N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 495.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155415442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).