(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride

C23H31ClN6O — CID 126485814

IUPAC(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
SMILESCc1nc(N2CCO[C@@H](C)C2)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.Cl
InChIInChI=1S/C23H30N6O.ClH/c1-15-10-19-13-25-29(21(19)11-20(15)18-4-6-24-7-5-18)23-12-22(26-17(3)27-23)28-8-9-30-16(2)14-28;/h10-13,16,18,24H,4-9,14H2,1-3H3;1H/t16-;/m0./s1
InChIKeyYFSGZHFRWTXYKO-NTISSMGPSA-N
MW443.00 g/mol
LogP3.55
Rot. Bonds3

About (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride

(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride (PubChem CID 126485814) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
PubChem CID126485814
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
SMILESCc1nc(N2CCO[C@@H](C)C2)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.Cl
InChIInChI=1S/C23H30N6O.ClH/c1-15-10-19-13-25-29(21(19)11-20(15)18-4-6-24-7-5-18)23-12-22(26-17(3)27-23)28-8-9-30-16(2)14-28;/h10-13,16,18,24H,4-9,14H2,1-3H3;1H/t16-;/m0./s1
InChIKeyYFSGZHFRWTXYKO-NTISSMGPSA-N
XLogP3.55
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride?
The IUPAC name of (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride (CID 126485814) is (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride.
What is the SMILES notation for (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride?
The canonical SMILES for (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride is Cc1nc(N2CCO[C@@H](C)C2)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.Cl.
What is the InChIKey of (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride?
The InChIKey is YFSGZHFRWTXYKO-NTISSMGPSA-N. The full InChI is InChI=1S/C23H30N6O.ClH/c1-15-10-19-13-25-29(21(19)11-20(15)18-4-6-24-7-5-18)23-12-22(26-17(3)27-23)28-8-9-30-16(2)14-28;/h10-13,16,18,24H,4-9,14H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride?
(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride has a molecular weight of 443.00 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride is sourced from PubChem (CID 126485814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).