1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one

C25H31ClN6O3 — CID 135262594

IUPAC1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCO[C@H](CO)C4)nc(C)n3)cc2Cl)CC1
InChIInChI=1S/C25H31ClN6O3/c1-16(34)13-30-5-3-18(4-6-30)21-10-23-19(9-22(21)26)12-27-32(23)25-11-24(28-17(2)29-25)31-7-8-35-20(14-31)15-33/h9-12,18,20,33H,3-8,13-15H2,1-2H3/t20-/m0/s1
InChIKeyHEVIHHISNYPQHW-FQEVSTJZSA-N
MW499.02 g/mol
LogP2.74
Rot. Bonds6

About 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one

1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one (PubChem CID 135262594) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one
PubChem CID135262594
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCO[C@H](CO)C4)nc(C)n3)cc2Cl)CC1
InChIInChI=1S/C25H31ClN6O3/c1-16(34)13-30-5-3-18(4-6-30)21-10-23-19(9-22(21)26)12-27-32(23)25-11-24(28-17(2)29-25)31-7-8-35-20(14-31)15-33/h9-12,18,20,33H,3-8,13-15H2,1-2H3/t20-/m0/s1
InChIKeyHEVIHHISNYPQHW-FQEVSTJZSA-N
XLogP2.74
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one with MolForge

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Related Compounds

[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 135262560
[(2S)-4-[2-methyl-6-[5-methyl-6-(oxan-3-yl)indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485704
[4-[2-methyl-6-[5-methyl-6-[1-(3-methyloxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 153301781
[(2S)-4-[6-[6-(3-fluorooxan-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485740
1-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276399
[(2R)-4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485821
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
CID 162189720
1-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-3-methylazetidin-3-ol
CID 135276394
(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
CID 126485814
(2R)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
CID 126486003
tert-butyl 4-[5-methyl-1-[2-methyl-6-[2-[[(2R)-oxan-2-yl]oxymethyl]morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 126485833
tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 142743296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one (CID 135262594) is 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCO[C@H](CO)C4)nc(C)n3)cc2Cl)CC1.
What is the InChIKey of 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one?
The InChIKey is HEVIHHISNYPQHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-16(34)13-30-5-3-18(4-6-30)21-10-23-19(9-22(21)26)12-27-32(23)25-11-24(28-17(2)29-25)31-7-8-35-20(14-31)15-33/h9-12,18,20,33H,3-8,13-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one?
1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one has a molecular weight of 499.02 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 135262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).