[(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone

C27H32ClFN6O2 — CID 137410277

About [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone

[(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 137410277) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 137410277
• Molecular Formula: C27H32ClFN6O2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.23
• IUPAC Name: [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCCC[C@@H]2CNc2nc(C3=CN/C(=N/C=C(/Cl)C(C)C)C3)ncc2F)c1
• InChI: InChI=1S/C27H32ClFN6O2/c1-17(2)22(28)15-31-24-12-19(13-30-24)25-33-16-23(29)26(34-25)32-14-20-8-4-5-10-35(20)27(36)18-7-6-9-21(11-18)37-3/h6-7,9,11,13,15-17,20H,4-5,8,10,12,14H2,1-3H3,(H,30,31)(H,32,33,34)/b22-15+/t20-/m1/s1
• InChIKey: DYUNYQPPWHTJLD-INKLHFNDSA-N
• XLogP: 5.20
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 137410277) is [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC[C@@H]2CNc2nc(C3=CN/C(=N/C=C(/Cl)C(C)C)C3)ncc2F)c1.

What is the InChIKey of [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The InChIKey is DYUNYQPPWHTJLD-INKLHFNDSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-17(2)22(28)15-31-24-12-19(13-30-24)25-33-16-23(29)26(34-25)32-14-20-8-4-5-10-35(20)27(36)18-7-6-9-21(11-18)37-3/h6-7,9,11,13,15-17,20H,4-5,8,10,12,14H2,1-3H3,(H,30,31)(H,32,33,34)/b22-15+/t20-/m1/s1.

What are the key properties of [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

[(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 527.04 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 137410277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).