1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H27N7O3 — CID 139514640

IUPAC1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccc(OC)cc2)nc1)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C25H27N7O3/c1-3-21(33)32-12-4-5-17(14-32)31-25-22(24(27)29-15-30-25)23(26)16-6-11-20(28-13-16)35-19-9-7-18(34-2)8-10-19/h3,6-11,13,15,17,26H,1,4-5,12,14H2,2H3,(H3,27,29,30,31)/b26-23+/t17-/m1/s1
InChIKeyMSVKNEFNPCDYIK-AGOQZKINSA-N
MW473.54 g/mol
LogP3.26
Rot. Bonds8

About 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139514640) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID139514640
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccc(OC)cc2)nc1)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C25H27N7O3/c1-3-21(33)32-12-4-5-17(14-32)31-25-22(24(27)29-15-30-25)23(26)16-6-11-20(28-13-16)35-19-9-7-18(34-2)8-10-19/h3,6-11,13,15,17,26H,1,4-5,12,14H2,2H3,(H3,27,29,30,31)/b26-23+/t17-/m1/s1
InChIKeyMSVKNEFNPCDYIK-AGOQZKINSA-N
XLogP3.26
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166697912
(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
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203317
N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 163686656
1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203319
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccc(OC)cc2)nc1)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)C=C)C1.
What is the InChIKey of 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MSVKNEFNPCDYIK-AGOQZKINSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-21(33)32-12-4-5-17(14-32)31-25-22(24(27)29-15-30-25)23(26)16-6-11-20(28-13-16)35-19-9-7-18(34-2)8-10-19/h3,6-11,13,15,17,26H,1,4-5,12,14H2,2H3,(H3,27,29,30,31)/b26-23+/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 473.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139514640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).