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

C28H35N7O2 — CID 162370284

IUPAC(2R,6S)-N-[2-[1-(1-benzofuran-5-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(Cc2ccc3occc3c2)CC1
InChIInChI=1S/C28H35N7O2/c1-20-17-34(27-31-15-24(14-29)16-32-27)18-21(2)35(20)28(36)30-9-5-22-6-10-33(11-7-22)19-23-3-4-26-25(13-23)8-12-37-26/h3-4,8,12-13,15-16,20-22H,5-7,9-11,17-19H2,1-2H3,(H,30,36)/t20-,21+
InChIKeyNQZYVKMPNXUAQS-OYRHEFFESA-N
MW501.64 g/mol
LogP4.01
Rot. Bonds6

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

(2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 162370284) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
PubChem CID162370284
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name(2R,6S)-N-[2-[1-(1-benzofuran-5-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(Cc2ccc3occc3c2)CC1
InChIInChI=1S/C28H35N7O2/c1-20-17-34(27-31-15-24(14-29)16-32-27)18-21(2)35(20)28(36)30-9-5-22-6-10-33(11-7-22)19-23-3-4-26-25(13-23)8-12-37-26/h3-4,8,12-13,15-16,20-22H,5-7,9-11,17-19H2,1-2H3,(H,30,36)/t20-,21+
InChIKeyNQZYVKMPNXUAQS-OYRHEFFESA-N
XLogP4.01
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide (CID 162370284) is (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-[2-[1-(1-benzofuran-5-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(Cc2ccc3occc3c2)CC1.
What is the InChIKey of (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is NQZYVKMPNXUAQS-OYRHEFFESA-N. The full InChI is InChI=1S/C28H35N7O2/c1-20-17-34(27-31-15-24(14-29)16-32-27)18-21(2)35(20)28(36)30-9-5-22-6-10-33(11-7-22)19-23-3-4-26-25(13-23)8-12-37-26/h3-4,8,12-13,15-16,20-22H,5-7,9-11,17-19H2,1-2H3,(H,30,36)/t20-,21+.
What are the key properties of (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
(2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[2-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162370284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).