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

C26H31N7O2 — CID 118475664

IUPACN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIInChI=1S/C26H31N7O2/c1-4-25(34)29-20-7-5-6-19(16-20)18-28-24-10-11-27-26(31-24)30-22-9-8-21(17-23(22)35-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,34)(H2,27,28,30,31)
InChIKeyVVZVXVLMMKVJKH-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.72
Rot. Bonds9

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

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475664) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475664
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIInChI=1S/C26H31N7O2/c1-4-25(34)29-20-7-5-6-19(16-20)18-28-24-10-11-27-26(31-24)30-22-9-8-21(17-23(22)35-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,34)(H2,27,28,30,31)
InChIKeyVVZVXVLMMKVJKH-UHFFFAOYSA-N
XLogP3.72
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475664) is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is VVZVXVLMMKVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-25(34)29-20-7-5-6-19(16-20)18-28-24-10-11-27-26(31-24)30-22-9-8-21(17-23(22)35-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,34)(H2,27,28,30,31).
What are the key properties of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 473.58 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).