tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C27H24FN7O3 — CID 162683402

About tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683402) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• PubChem CID: 162683402
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1nc(F)c2cc(C#Cc3ccnc(-c4ccnc(/N=C5/CC[C@H](O)C5)n4)n3)ccc21
• InChI: InChI=1S/C27H24FN7O3/c1-27(2,3)38-26(37)35-22-9-5-16(14-20(22)23(28)34-35)4-6-17-10-12-29-24(31-17)21-11-13-30-25(33-21)32-18-7-8-19(36)15-18/h5,9-14,19,36H,7-8,15H2,1-3H3/b32-18-/t19-/m0/s1
• InChIKey: WCOJPWIKIIVLLD-RVOUIRKHSA-N
• XLogP: 4.22
• TPSA: 128.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683402) is tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(F)c2cc(C#Cc3ccnc(-c4ccnc(/N=C5/CC[C@H](O)C5)n4)n3)ccc21.

What is the InChIKey of tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The InChIKey is WCOJPWIKIIVLLD-RVOUIRKHSA-N. The full InChI is InChI=1S/C27H24FN7O3/c1-27(2,3)38-26(37)35-22-9-5-16(14-20(22)23(28)34-35)4-6-17-10-12-29-24(31-17)21-11-13-30-25(33-21)32-18-7-8-19(36)15-18/h5,9-14,19,36H,7-8,15H2,1-3H3/b32-18-/t19-/m0/s1.

What are the key properties of tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).