N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H27ClN6O4 — CID 86729636

IUPACN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C26H27ClN6O4/c1-4-24(35)29-20-7-5-6-8-22(20)37-25-19(27)16-28-26(31-25)30-21-10-9-18(15-23(21)36-3)33-13-11-32(12-14-33)17(2)34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeySXKSYQOZLJFAPW-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.47
Rot. Bonds8

About N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86729636) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86729636
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C26H27ClN6O4/c1-4-24(35)29-20-7-5-6-8-22(20)37-25-19(27)16-28-26(31-25)30-21-10-9-18(15-23(21)36-3)33-13-11-32(12-14-33)17(2)34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeySXKSYQOZLJFAPW-UHFFFAOYSA-N
XLogP4.47
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.47
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

1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
CID 141482944
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one
CID 146801377
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86729636) is N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is SXKSYQOZLJFAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-4-24(35)29-20-7-5-6-8-22(20)37-25-19(27)16-28-26(31-25)30-21-10-9-18(15-23(21)36-3)33-13-11-32(12-14-33)17(2)34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 522.99 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86729636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).