N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C23H27ClN8O2 — CID 170777290

IUPACN-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C23H27ClN8O2/c1-4-21(33)27-15-5-6-20(34-3)19(11-15)29-22-18(24)13-25-23(30-22)28-16-12-26-32(14-16)17-7-9-31(2)10-8-17/h4-6,11-14,17H,1,7-10H2,2-3H3,(H,27,33)(H2,25,28,29,30)
InChIKeyKHCAGWUCIJGCRE-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.21
Rot. Bonds8

About N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 170777290) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID170777290
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC NameN-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C23H27ClN8O2/c1-4-21(33)27-15-5-6-20(34-3)19(11-15)29-22-18(24)13-25-23(30-22)28-16-12-26-32(14-16)17-7-9-31(2)10-8-17/h4-6,11-14,17H,1,7-10H2,2-3H3,(H,27,33)(H2,25,28,29,30)
InChIKeyKHCAGWUCIJGCRE-UHFFFAOYSA-N
XLogP4.21
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163280804
2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
CID 160606190
N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 146246575
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 87055353
[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483642
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 167454990
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
N-[4-fluoro-3-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281540
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 170777290) is N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is KHCAGWUCIJGCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-4-21(33)27-15-5-6-20(34-3)19(11-15)29-22-18(24)13-25-23(30-22)28-16-12-26-32(14-16)17-7-9-31(2)10-8-17/h4-6,11-14,17H,1,7-10H2,2-3H3,(H,27,33)(H2,25,28,29,30).
What are the key properties of N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 482.98 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170777290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).