(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide

C32H36N8O — CID 45486794

IUPAC(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCC(C)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1
InChIKeyNHTDUDJODVJSJH-IADCTJSHSA-N
MW548.70 g/mol
LogP5.64
Rot. Bonds7

About (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide

(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 45486794) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID45486794
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCC(C)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1
InChIKeyNHTDUDJODVJSJH-IADCTJSHSA-N
XLogP5.64
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 45486794) is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide is CC(C)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1.
What is the InChIKey of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is NHTDUDJODVJSJH-IADCTJSHSA-N. The full InChI is InChI=1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 548.70 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(2-methylpropyl)-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45486794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).