N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C37H48Cl2N8O3 — CID 155136564

IUPACN-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)Cc3cccc(Cl)c3Cl)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C37H48Cl2N8O3/c1-4-36(49)44-30-19-31(43-35-21-34(40-23-41-35)42-26(12-17-48)18-25-6-5-7-29(38)37(25)39)33(50-3)20-32(30)45-13-10-27(11-14-45)46-15-16-47(24(2)22-46)28-8-9-28/h4-7,19-21,23-24,26-28,48H,1,8-18,22H2,2-3H3,(H,44,49)(H2,40,41,42,43)/t24-,26+/m0/s1
InChIKeyIANKQXHTLPDGHL-AZGAKELHSA-N
MW723.75 g/mol
LogP6.20
Rot. Bonds14

About N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155136564) has the molecular formula C37H48Cl2N8O3 and a molecular weight of 723.75 g/mol. Its IUPAC name is N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID155136564
Molecular FormulaC37H48Cl2N8O3
Molecular Weight723.75 g/mol
Exact Mass722.32
IUPAC NameN-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)Cc3cccc(Cl)c3Cl)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C37H48Cl2N8O3/c1-4-36(49)44-30-19-31(43-35-21-34(40-23-41-35)42-26(12-17-48)18-25-6-5-7-29(38)37(25)39)33(50-3)20-32(30)45-13-10-27(11-14-45)46-15-16-47(24(2)22-46)28-8-9-28/h4-7,19-21,23-24,26-28,48H,1,8-18,22H2,2-3H3,(H,44,49)(H2,40,41,42,43)/t24-,26+/m0/s1
InChIKeyIANKQXHTLPDGHL-AZGAKELHSA-N
XLogP6.20
TPSA118.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.75
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155136564) is N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)Cc3cccc(Cl)c3Cl)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@@H](C)C2)CC1.
What is the InChIKey of N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is IANKQXHTLPDGHL-AZGAKELHSA-N. The full InChI is InChI=1S/C37H48Cl2N8O3/c1-4-36(49)44-30-19-31(43-35-21-34(40-23-41-35)42-26(12-17-48)18-25-6-5-7-29(38)37(25)39)33(50-3)20-32(30)45-13-10-27(11-14-45)46-15-16-47(24(2)22-46)28-8-9-28/h4-7,19-21,23-24,26-28,48H,1,8-18,22H2,2-3H3,(H,44,49)(H2,40,41,42,43)/t24-,26+/m0/s1.
What are the key properties of N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 723.75 g/mol, XLogP of 6.20, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155136564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).