(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol

C19H28N6O — CID 164632509

IUPAC(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol
SMILESCc1nc(N(C)C)nc(N[C@H]2CCN(Cc3ccccn3)C[C@@H]2O)c1C
InChIInChI=1S/C19H28N6O/c1-13-14(2)21-19(24(3)4)23-18(13)22-16-8-10-25(12-17(16)26)11-15-7-5-6-9-20-15/h5-7,9,16-17,26H,8,10-12H2,1-4H3,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyCGXSPRHKYHDAME-IRXDYDNUSA-N
MW356.47 g/mol
LogP1.60
Rot. Bonds5

About (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol

(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol (PubChem CID 164632509) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol
PubChem CID164632509
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol
SMILESCc1nc(N(C)C)nc(N[C@H]2CCN(Cc3ccccn3)C[C@@H]2O)c1C
InChIInChI=1S/C19H28N6O/c1-13-14(2)21-19(24(3)4)23-18(13)22-16-8-10-25(12-17(16)26)11-15-7-5-6-9-20-15/h5-7,9,16-17,26H,8,10-12H2,1-4H3,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyCGXSPRHKYHDAME-IRXDYDNUSA-N
XLogP1.60
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol (CID 164632509) is (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol is Cc1nc(N(C)C)nc(N[C@H]2CCN(Cc3ccccn3)C[C@@H]2O)c1C.
What is the InChIKey of (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol?
The InChIKey is CGXSPRHKYHDAME-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13-14(2)21-19(24(3)4)23-18(13)22-16-8-10-25(12-17(16)26)11-15-7-5-6-9-20-15/h5-7,9,16-17,26H,8,10-12H2,1-4H3,(H,21,22,23)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol?
(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol has a molecular weight of 356.47 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 164632509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).