N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide

C26H29ClN6O2S — CID 118475715

IUPACN-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CSc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H29ClN6O2S/c1-4-24(34)29-19-7-5-6-18(14-19)17-36-25-21(27)16-28-26(31-25)30-22-9-8-20(15-23(22)35-3)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,34)(H,28,30,31)
InChIKeyINEGCWHUCAWJDA-UHFFFAOYSA-N
MW525.08 g/mol
LogP5.05
Rot. Bonds9

About N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide (PubChem CID 118475715) has the molecular formula C26H29ClN6O2S and a molecular weight of 525.08 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide
PubChem CID118475715
Molecular FormulaC26H29ClN6O2S
Molecular Weight525.08 g/mol
Exact Mass524.18
IUPAC NameN-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CSc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H29ClN6O2S/c1-4-24(34)29-19-7-5-6-18(14-19)17-36-25-21(27)16-28-26(31-25)30-22-9-8-20(15-23(22)35-3)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,34)(H,28,30,31)
InChIKeyINEGCWHUCAWJDA-UHFFFAOYSA-N
XLogP5.05
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.08
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

WZ-4002
CID 44607530
Jak3-IN-1
CID 92042864
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 129281592
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 129281623
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide
CID 129282093
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 127046321
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 127046322
1-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
CID 155519610
1-(4-(5-Chloro-4-(2-(propylsulfonyl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)piperidine-4-carboxamide
CID 45482612
N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 49819971
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 53324524
6-Chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 56946732

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide (CID 118475715) is N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CSc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide?
The InChIKey is INEGCWHUCAWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2S/c1-4-24(34)29-19-7-5-6-18(14-19)17-36-25-21(27)16-28-26(31-25)30-22-9-8-20(15-23(22)35-3)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide?
N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide has a molecular weight of 525.08 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).