methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate

C28H35Cl2N7O4S — CID 58075111

IUPACmethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCN1CCN(c2ccnc(-c3nc(N4CC[C@@H](CC(=O)c5[nH]c(C)c(Cl)c5Cl)[C@@H](OC)C4)sc3C(=O)OC)n2)CC1
InChIInChI=1S/C28H35Cl2N7O4S/c1-5-35-10-12-36(13-11-35)20-6-8-31-26(33-20)24-25(27(39)41-4)42-28(34-24)37-9-7-17(19(15-37)40-3)14-18(38)23-22(30)21(29)16(2)32-23/h6,8,17,19,32H,5,7,9-15H2,1-4H3/t17-,19-/m0/s1
InChIKeyWQDYOWSCTWAORA-HKUYNNGSSA-N
MW636.61 g/mol
LogP4.59
Rot. Bonds9

About methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 58075111) has the molecular formula C28H35Cl2N7O4S and a molecular weight of 636.61 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID58075111
Molecular FormulaC28H35Cl2N7O4S
Molecular Weight636.61 g/mol
Exact Mass635.18
IUPAC Namemethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCN1CCN(c2ccnc(-c3nc(N4CC[C@@H](CC(=O)c5[nH]c(C)c(Cl)c5Cl)[C@@H](OC)C4)sc3C(=O)OC)n2)CC1
InChIInChI=1S/C28H35Cl2N7O4S/c1-5-35-10-12-36(13-11-35)20-6-8-31-26(33-20)24-25(27(39)41-4)42-28(34-24)37-9-7-17(19(15-37)40-3)14-18(38)23-22(30)21(29)16(2)32-23/h6,8,17,19,32H,5,7,9-15H2,1-4H3/t17-,19-/m0/s1
InChIKeyWQDYOWSCTWAORA-HKUYNNGSSA-N
XLogP4.59
TPSA116.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate (CID 58075111) is methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate is CCN1CCN(c2ccnc(-c3nc(N4CC[C@@H](CC(=O)c5[nH]c(C)c(Cl)c5Cl)[C@@H](OC)C4)sc3C(=O)OC)n2)CC1.
What is the InChIKey of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is WQDYOWSCTWAORA-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H35Cl2N7O4S/c1-5-35-10-12-36(13-11-35)20-6-8-31-26(33-20)24-25(27(39)41-4)42-28(34-24)37-9-7-17(19(15-37)40-3)14-18(38)23-22(30)21(29)16(2)32-23/h6,8,17,19,32H,5,7,9-15H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 636.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58075111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).