4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

C27H37N7O2S2 — CID 15941941

IUPAC4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1
InChIInChI=1S/C27H37N7O2S2/c1-19(5-9-28-26(36)25-20(2)30-18-31-21(25)3)33-11-6-23(7-12-33)34(15-22-8-14-37-16-22)24(35)17-38-27-29-10-13-32(27)4/h8,10,13-14,16,18-19,23H,5-7,9,11-12,15,17H2,1-4H3,(H,28,36)
InChIKeyQWMHUWQHEKZDNH-UHFFFAOYSA-N
MW555.77 g/mol
LogP3.68
Rot. Bonds11

About 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (PubChem CID 15941941) has the molecular formula C27H37N7O2S2 and a molecular weight of 555.77 g/mol. Its IUPAC name is 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
PubChem CID15941941
Molecular FormulaC27H37N7O2S2
Molecular Weight555.77 g/mol
Exact Mass555.25
IUPAC Name4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1
InChIInChI=1S/C27H37N7O2S2/c1-19(5-9-28-26(36)25-20(2)30-18-31-21(25)3)33-11-6-23(7-12-33)34(15-22-8-14-37-16-22)24(35)17-38-27-29-10-13-32(27)4/h8,10,13-14,16,18-19,23H,5-7,9,11-12,15,17H2,1-4H3,(H,28,36)
InChIKeyQWMHUWQHEKZDNH-UHFFFAOYSA-N
XLogP3.68
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (CID 15941941) is 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2nccn2C)CC1.
What is the InChIKey of 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The InChIKey is QWMHUWQHEKZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2S2/c1-19(5-9-28-26(36)25-20(2)30-18-31-21(25)3)33-11-6-23(7-12-33)34(15-22-8-14-37-16-22)24(35)17-38-27-29-10-13-32(27)4/h8,10,13-14,16,18-19,23H,5-7,9,11-12,15,17H2,1-4H3,(H,28,36).
What are the key properties of 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide has a molecular weight of 555.77 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[3-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 15941941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).