N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C28H29N7O2 — CID 78318941

IUPACN-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C28H29N7O2/c1-4-25(36)30-21-6-5-7-23(17-21)35-26(37)16-19(2)24-18-29-28(32-27(24)35)31-20-8-10-22(11-9-20)34-14-12-33(3)13-15-34/h4-11,16-18H,1,12-15H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyWMIZCXCHYHEUIJ-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.71
Rot. Bonds6

About N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 78318941) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID78318941
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C28H29N7O2/c1-4-25(36)30-21-6-5-7-23(17-21)35-26(37)16-19(2)24-18-29-28(32-27(24)35)31-20-8-10-22(11-9-20)34-14-12-33(3)13-15-34/h4-11,16-18H,1,12-15H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyWMIZCXCHYHEUIJ-UHFFFAOYSA-N
XLogP3.71
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 78318941) is N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is WMIZCXCHYHEUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-4-25(36)30-21-6-5-7-23(17-21)35-26(37)16-19(2)24-18-29-28(32-27(24)35)31-20-8-10-22(11-9-20)34-14-12-33(3)13-15-34/h4-11,16-18H,1,12-15H2,2-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 495.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 78318941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).