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

C27H30FN9O — CID 161161909

IUPACN-[[4-[5-[(1S)-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
InChIInChI=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-/t27-/m0/s1
InChIKeyUQAJVOXVGMZYAU-UTRXLLCXSA-N
MW515.60 g/mol
LogP3.43
Rot. Bonds7

About N-[[4-[5-[(1S)-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-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide (PubChem CID 161161909) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[[4-[5-[(1S)-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 NameN-[[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
PubChem CID161161909
Molecular FormulaC27H30FN9O
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC NameN-[[4-[5-[(1S)-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
InChIInChI=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-/t27-/m0/s1
InChIKeyUQAJVOXVGMZYAU-UTRXLLCXSA-N
XLogP3.43
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(1S)-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-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide (CID 161161909) is N-[[4-[5-[(1S)-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-[(1S)-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-[(1S)-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-[(1S)-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-UTRXLLCXSA-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-/t27-/m0/s1.
What are the key properties of N-[[4-[5-[(1S)-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-[(1S)-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-[(1S)-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 161161909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).