(2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide

C25H39N7O3S — CID 162370383

IUPAC(2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C25H39N7O3S/c1-19-15-31(24-28-13-23(12-26)14-29-24)16-20(2)32(19)25(33)27-8-5-21-6-9-30(10-7-21)17-22-4-3-11-36(34,35)18-22/h13-14,19-22H,3-11,15-18H2,1-2H3,(H,27,33)/t19-,20+,22?
InChIKeyZVNNUXGIAFWCJA-RLAPIPATSA-N
MW517.70 g/mol
LogP1.88
Rot. Bonds6

About (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide

(2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 162370383) has the molecular formula C25H39N7O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID162370383
Molecular FormulaC25H39N7O3S
Molecular Weight517.70 g/mol
Exact Mass517.28
IUPAC Name(2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C25H39N7O3S/c1-19-15-31(24-28-13-23(12-26)14-29-24)16-20(2)32(19)25(33)27-8-5-21-6-9-30(10-7-21)17-22-4-3-11-36(34,35)18-22/h13-14,19-22H,3-11,15-18H2,1-2H3,(H,27,33)/t19-,20+,22?
InChIKeyZVNNUXGIAFWCJA-RLAPIPATSA-N
XLogP1.88
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide (CID 162370383) is (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCCS(=O)(=O)C2)CC1.
What is the InChIKey of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is ZVNNUXGIAFWCJA-RLAPIPATSA-N. The full InChI is InChI=1S/C25H39N7O3S/c1-19-15-31(24-28-13-23(12-26)14-29-24)16-20(2)32(19)25(33)27-8-5-21-6-9-30(10-7-21)17-22-4-3-11-36(34,35)18-22/h13-14,19-22H,3-11,15-18H2,1-2H3,(H,27,33)/t19-,20+,22?.
What are the key properties of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(1,1-dioxothian-3-yl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162370383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).