[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium

C21H26F2N7O+ — CID 144694603

IUPAC[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C(\c1cc(N2CCC(F)(CO)CC2)ncn1)c1cc(C(=C/[NH2+]C)/C=N/[H])c(F)cc1N
InChIInChI=1S/C21H25F2N7O/c1-27-10-13(9-24)14-6-15(17(25)7-16(14)22)20(26)18-8-19(29-12-28-18)30-4-2-21(23,11-31)3-5-30/h6-10,12,24,26-27,31H,2-5,11,25H2,1H3/p+1/b13-10+,24-9+,26-20-
InChIKeyMXFCPYAZWXLFGS-URNWTCRDSA-O
MW430.48 g/mol
LogP1.10
Rot. Bonds7

About [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium

[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 144694603) has the molecular formula C21H26F2N7O+ and a molecular weight of 430.48 g/mol. Its IUPAC name is [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID144694603
Molecular FormulaC21H26F2N7O+
Molecular Weight430.48 g/mol
Exact Mass430.22
IUPAC Name[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C(\c1cc(N2CCC(F)(CO)CC2)ncn1)c1cc(C(=C/[NH2+]C)/C=N/[H])c(F)cc1N
InChIInChI=1S/C21H25F2N7O/c1-27-10-13(9-24)14-6-15(17(25)7-16(14)22)20(26)18-8-19(29-12-28-18)30-4-2-21(23,11-31)3-5-30/h6-10,12,24,26-27,31H,2-5,11,25H2,1H3/p+1/b13-10+,24-9+,26-20-
InChIKeyMXFCPYAZWXLFGS-URNWTCRDSA-O
XLogP1.10
TPSA139.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 123236169
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 123564339
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
CID 123487503
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
CID 130372384

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium (CID 144694603) is [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C(\c1cc(N2CCC(F)(CO)CC2)ncn1)c1cc(C(=C/[NH2+]C)/C=N/[H])c(F)cc1N.
What is the InChIKey of [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is MXFCPYAZWXLFGS-URNWTCRDSA-O. The full InChI is InChI=1S/C21H25F2N7O/c1-27-10-13(9-24)14-6-15(17(25)7-16(14)22)20(26)18-8-19(29-12-28-18)30-4-2-21(23,11-31)3-5-30/h6-10,12,24,26-27,31H,2-5,11,25H2,1H3/p+1/b13-10+,24-9+,26-20-.
What are the key properties of [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 430.48 g/mol, XLogP of 1.10, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 144694603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).