5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine

C30H38FN7O — CID 156857427

IUPAC5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC1CCN(C2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C30H38FN7O/c1-20(2)37-16-12-22(13-17-37)38-14-10-21(11-15-38)36-30-27(29(33)34-19-35-30)28(32)25-9-8-24(18-26(25)31)39-23-6-4-3-5-7-23/h3-9,18-22,32H,10-17H2,1-2H3,(H3,33,34,35,36)/b32-28+
InChIKeyVNZHXUCUEHSJIO-VEWQFJOQSA-N
MW531.68 g/mol
LogP5.16
Rot. Bonds8

About 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine

5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine (PubChem CID 156857427) has the molecular formula C30H38FN7O and a molecular weight of 531.68 g/mol. Its IUPAC name is 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
PubChem CID156857427
Molecular FormulaC30H38FN7O
Molecular Weight531.68 g/mol
Exact Mass531.31
IUPAC Name5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC1CCN(C2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C30H38FN7O/c1-20(2)37-16-12-22(13-17-37)38-14-10-21(11-15-38)36-30-27(29(33)34-19-35-30)28(32)25-9-8-24(18-26(25)31)39-23-6-4-3-5-7-23/h3-9,18-22,32H,10-17H2,1-2H3,(H3,33,34,35,36)/b32-28+
InChIKeyVNZHXUCUEHSJIO-VEWQFJOQSA-N
XLogP5.16
TPSA103.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
CID 156857285
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
(Z)-2-[3-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 177339718
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 170070694
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 167480001

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine (CID 156857427) is 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC1CCN(C2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine?
The InChIKey is VNZHXUCUEHSJIO-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H38FN7O/c1-20(2)37-16-12-22(13-17-37)38-14-10-21(11-15-38)36-30-27(29(33)34-19-35-30)28(32)25-9-8-24(18-26(25)31)39-23-6-4-3-5-7-23/h3-9,18-22,32H,10-17H2,1-2H3,(H3,33,34,35,36)/b32-28+.
What are the key properties of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine?
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine has a molecular weight of 531.68 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 156857427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).