2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide

C23H33N7O2 — CID 150312228

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C2CCOCC2)n1
InChIInChI=1S/C23H33N7O2/c1-14(2)19-10-17(11-20(28-19)15-5-8-32-9-6-15)27-22-18(21(25)31)12-26-23(29-22)30-7-3-4-16(24)13-30/h10-12,14-16H,3-9,13,24H2,1-2H3,(H2,25,31)(H,26,27,28,29)/t16-/m0/s1
InChIKeyGLWCLXOXGCKJNK-INIZCTEOSA-N
MW439.56 g/mol
LogP2.66
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide (PubChem CID 150312228) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
PubChem CID150312228
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C2CCOCC2)n1
InChIInChI=1S/C23H33N7O2/c1-14(2)19-10-17(11-20(28-19)15-5-8-32-9-6-15)27-22-18(21(25)31)12-26-23(29-22)30-7-3-4-16(24)13-30/h10-12,14-16H,3-9,13,24H2,1-2H3,(H2,25,31)(H,26,27,28,29)/t16-/m0/s1
InChIKeyGLWCLXOXGCKJNK-INIZCTEOSA-N
XLogP2.66
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide (CID 150312228) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide is CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C2CCOCC2)n1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide?
The InChIKey is GLWCLXOXGCKJNK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-14(2)19-10-17(11-20(28-19)15-5-8-32-9-6-15)27-22-18(21(25)31)12-26-23(29-22)30-7-3-4-16(24)13-30/h10-12,14-16H,3-9,13,24H2,1-2H3,(H2,25,31)(H,26,27,28,29)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(oxan-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 150312228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).