(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

C21H33N5O — CID 95557752

IUPAC(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCCc1cnc(C)nc1N1CCC(N2CCC[C@H](C(=O)NC3CC3)C2)CC1
InChIInChI=1S/C21H33N5O/c1-3-16-13-22-15(2)23-20(16)25-11-8-19(9-12-25)26-10-4-5-17(14-26)21(27)24-18-6-7-18/h13,17-19H,3-12,14H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyBTZPNRNXLQJPDQ-KRWDZBQOSA-N
MW371.53 g/mol
LogP2.31
Rot. Bonds5

About (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 95557752) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
PubChem CID95557752
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCCc1cnc(C)nc1N1CCC(N2CCC[C@H](C(=O)NC3CC3)C2)CC1
InChIInChI=1S/C21H33N5O/c1-3-16-13-22-15(2)23-20(16)25-11-8-19(9-12-25)26-10-4-5-17(14-26)21(27)24-18-6-7-18/h13,17-19H,3-12,14H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyBTZPNRNXLQJPDQ-KRWDZBQOSA-N
XLogP2.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide (CID 95557752) is (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide is CCc1cnc(C)nc1N1CCC(N2CCC[C@H](C(=O)NC3CC3)C2)CC1.
What is the InChIKey of (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
The InChIKey is BTZPNRNXLQJPDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-16-13-22-15(2)23-20(16)25-11-8-19(9-12-25)26-10-4-5-17(14-26)21(27)24-18-6-7-18/h13,17-19H,3-12,14H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide?
(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95557752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).