(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol

C18H27N7O — CID 95870797

IUPAC(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESCN(C)Cc1cc2n(n1)CCN(c1nccc(N3CCC[C@H](O)C3)n1)C2
InChIInChI=1S/C18H27N7O/c1-22(2)11-14-10-15-12-24(8-9-25(15)21-14)18-19-6-5-17(20-18)23-7-3-4-16(26)13-23/h5-6,10,16,26H,3-4,7-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyMSZDXGRFFHVACF-INIZCTEOSA-N
MW357.46 g/mol
LogP0.72
Rot. Bonds4

About (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95870797) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID95870797
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol
SMILESCN(C)Cc1cc2n(n1)CCN(c1nccc(N3CCC[C@H](O)C3)n1)C2
InChIInChI=1S/C18H27N7O/c1-22(2)11-14-10-15-12-24(8-9-25(15)21-14)18-19-6-5-17(20-18)23-7-3-4-16(26)13-23/h5-6,10,16,26H,3-4,7-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyMSZDXGRFFHVACF-INIZCTEOSA-N
XLogP0.72
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol (CID 95870797) is (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol is CN(C)Cc1cc2n(n1)CCN(c1nccc(N3CCC[C@H](O)C3)n1)C2.
What is the InChIKey of (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is MSZDXGRFFHVACF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N7O/c1-22(2)11-14-10-15-12-24(8-9-25(15)21-14)18-19-6-5-17(20-18)23-7-3-4-16(26)13-23/h5-6,10,16,26H,3-4,7-9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 357.46 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95870797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).