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

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 Name: 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
• Molecular Formula: C₂₅H₃₁ClN₆O₃
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.21
• IUPAC Name: 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
• SMILES: CC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCO[C@H](CO)C4)nc(C)n3)cc2Cl)CC1
• InChI: 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
• InChIKey: HEVIHHISNYPQHW-FQEVSTJZSA-N
• XLogP: 2.74
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 135262594 — identifiers, structure, computed properties (public domain)

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