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

C28H37N7O — CID 162370385

IUPAC(2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC23C4C5C6C4C2C6C53)CC1
InChIInChI=1S/C28H37N7O/c1-15-12-34(26-31-10-18(9-29)11-32-26)13-16(2)35(15)27(36)30-6-3-17-4-7-33(8-5-17)14-28-23-20-19-21(23)25(28)22(19)24(20)28/h10-11,15-17,19-25H,3-8,12-14H2,1-2H3,(H,30,36)/t15-,16+,19?,20?,21?,22?,23?,24?,25?,28?
InChIKeyTYIUDXJETAHJGH-JUMGRWMBSA-N
MW487.65 g/mol
LogP2.43
Rot. Bonds6

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

(2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 162370385) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
PubChem CID162370385
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name(2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC23C4C5C6C4C2C6C53)CC1
InChIInChI=1S/C28H37N7O/c1-15-12-34(26-31-10-18(9-29)11-32-26)13-16(2)35(15)27(36)30-6-3-17-4-7-33(8-5-17)14-28-23-20-19-21(23)25(28)22(19)24(20)28/h10-11,15-17,19-25H,3-8,12-14H2,1-2H3,(H,30,36)/t15-,16+,19?,20?,21?,22?,23?,24?,25?,28?
InChIKeyTYIUDXJETAHJGH-JUMGRWMBSA-N
XLogP2.43
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide (CID 162370385) is (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC23C4C5C6C4C2C6C53)CC1.
What is the InChIKey of (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is TYIUDXJETAHJGH-JUMGRWMBSA-N. The full InChI is InChI=1S/C28H37N7O/c1-15-12-34(26-31-10-18(9-29)11-32-26)13-16(2)35(15)27(36)30-6-3-17-4-7-33(8-5-17)14-28-23-20-19-21(23)25(28)22(19)24(20)28/h10-11,15-17,19-25H,3-8,12-14H2,1-2H3,(H,30,36)/t15-,16+,19?,20?,21?,22?,23?,24?,25?,28?.
What are the key properties of (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
(2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[2-[1-(cuban-1-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162370385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).