N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide

C27H30FN9O — CID 137282008

About N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide

N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide (PubChem CID 137282008) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide.

Molecular Properties

• Compound Name: N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
• PubChem CID: 137282008
• Molecular Formula: C27H30FN9O
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.26
• IUPAC Name: N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
• SMILES: [H]/N=C/N=C(/c1cc(-c2cnn(C)c2)c[nH]1)N1CCN(c2ncc(C(C)(OC)c3ccc(F)cc3)cn2)CC1
• InChI: InChI=1S/C27H30FN9O/c1-27(38-3,21-4-6-23(28)7-5-21)22-15-31-26(32-16-22)37-10-8-36(9-11-37)25(33-18-29)24-12-19(13-30-24)20-14-34-35(2)17-20/h4-7,12-18,29-30H,8-11H2,1-3H3/b29-18+,33-25-
• InChIKey: UQAJVOXVGMZYAU-JSIHRQKVSA-N
• XLogP: 3.43
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?

The IUPAC name of N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide (CID 137282008) is N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide.

What is the SMILES notation for N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?

The canonical SMILES for N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide is [H]/N=C/N=C(/c1cc(-c2cnn(C)c2)c[nH]1)N1CCN(c2ncc(C(C)(OC)c3ccc(F)cc3)cn2)CC1.

What is the InChIKey of N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?

The InChIKey is UQAJVOXVGMZYAU-JSIHRQKVSA-N. The full InChI is InChI=1S/C27H30FN9O/c1-27(38-3,21-4-6-23(28)7-5-21)22-15-31-26(32-16-22)37-10-8-36(9-11-37)25(33-18-29)24-12-19(13-30-24)20-14-34-35(2)17-20/h4-7,12-18,29-30H,8-11H2,1-3H3/b29-18+,33-25-.

What are the key properties of N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?

N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide has a molecular weight of 515.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide is sourced from PubChem (CID 137282008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).