[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium

C25H27N6O2+ — CID 143651368

IUPAC[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
SMILESC=CC(=O)N1CCCC(Nc2ncnc(N)c2C(=[NH2+])c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H26N6O2/c1-2-21(32)31-14-6-7-18(15-31)30-25-22(24(27)28-16-29-25)23(26)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18,26H,1,6-7,14-15H2,(H3,27,28,29,30)/p+1
InChIKeyTXSMSKQTLONCDW-UHFFFAOYSA-O
MW443.53 g/mol
LogP2.04
Rot. Bonds7

About [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium

[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium (PubChem CID 143651368) has the molecular formula C25H27N6O2+ and a molecular weight of 443.53 g/mol. Its IUPAC name is [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
PubChem CID143651368
Molecular FormulaC25H27N6O2+
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Name[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
SMILESC=CC(=O)N1CCCC(Nc2ncnc(N)c2C(=[NH2+])c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H26N6O2/c1-2-21(32)31-14-6-7-18(15-31)30-25-22(24(27)28-16-29-25)23(26)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18,26H,1,6-7,14-15H2,(H3,27,28,29,30)/p+1
InChIKeyTXSMSKQTLONCDW-UHFFFAOYSA-O
XLogP2.04
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium with MolForge

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Related Compounds

1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 157123801
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
[[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 167479835
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one
CID 144509647
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]but-2-en-1-one
CID 144509665
4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 152628745
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
4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 163946759

Frequently Asked Questions

What is the IUPAC name of [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?
The IUPAC name of [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium (CID 143651368) is [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium.
What is the SMILES notation for [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?
The canonical SMILES for [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium is C=CC(=O)N1CCCC(Nc2ncnc(N)c2C(=[NH2+])c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?
The InChIKey is TXSMSKQTLONCDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N6O2/c1-2-21(32)31-14-6-7-18(15-31)30-25-22(24(27)28-16-29-25)23(26)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18,26H,1,6-7,14-15H2,(H3,27,28,29,30)/p+1.
What are the key properties of [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium?
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium has a molecular weight of 443.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium is sourced from PubChem (CID 143651368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).