KULMFWJHZABAFA-LOWVWBTDSA-N

C₁₈H₂₁F₂N₅O — CID 146343646

About KULMFWJHZABAFA-LOWVWBTDSA-N

KULMFWJHZABAFA-LOWVWBTDSA-N (PubChem CID 146343646) has the molecular formula C₁₈H₂₁F₂N₅O and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: KULMFWJHZABAFA-LOWVWBTDSA-N
• PubChem CID: 146343646
• Molecular Formula: C₁₈H₂₁F₂N₅O
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.17
• IUPAC Name: 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/C18H21F2N5O/c1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/t10-,11+,13-/m0/s1
• InChIKey: KULMFWJHZABAFA-LOWVWBTDSA-N
• XLogP: 3.06
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.40
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of KULMFWJHZABAFA-LOWVWBTDSA-N?

The IUPAC name of KULMFWJHZABAFA-LOWVWBTDSA-N (CID 146343646) is 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for KULMFWJHZABAFA-LOWVWBTDSA-N?

The canonical SMILES for KULMFWJHZABAFA-LOWVWBTDSA-N is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C.

What is the InChIKey of KULMFWJHZABAFA-LOWVWBTDSA-N?

The InChIKey is KULMFWJHZABAFA-LOWVWBTDSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/t10-,11+,13-/m0/s1.

What are the key properties of KULMFWJHZABAFA-LOWVWBTDSA-N?

KULMFWJHZABAFA-LOWVWBTDSA-N has a molecular weight of 361.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for KULMFWJHZABAFA-LOWVWBTDSA-N is sourced from PubChem (CID 146343646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146343646 — identifiers, structure, computed properties (public domain)

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