1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C25H25N7O2 — CID 170191126

IUPAC1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccncc2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)C=C)C2
InChIInChI=1S/C25H25N7O2/c1-2-21(33)32-13-15-11-19(20(32)12-15)31-25-22(24(27)29-14-30-25)23(26)16-3-5-17(6-4-16)34-18-7-9-28-10-8-18/h2-10,14-15,19-20,26H,1,11-13H2,(H3,27,29,30,31)/b26-23+
InChIKeyLAAFYUIJWVDYAP-WNAAXNPUSA-N
MW455.52 g/mol
LogP3.25
Rot. Bonds7

About 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 170191126) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID170191126
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccncc2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)C=C)C2
InChIInChI=1S/C25H25N7O2/c1-2-21(33)32-13-15-11-19(20(32)12-15)31-25-22(24(27)29-14-30-25)23(26)16-3-5-17(6-4-16)34-18-7-9-28-10-8-18/h2-10,14-15,19-20,26H,1,11-13H2,(H3,27,29,30,31)/b26-23+
InChIKeyLAAFYUIJWVDYAP-WNAAXNPUSA-N
XLogP3.25
TPSA130.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide
CID 170191258
tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191137
tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191087
4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 170191272
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
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
(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 138528690
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
CID 144914212
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 170191126) is 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccncc2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)C=C)C2.
What is the InChIKey of 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is LAAFYUIJWVDYAP-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-21(33)32-13-15-11-19(20(32)12-15)31-25-22(24(27)29-14-30-25)23(26)16-3-5-17(6-4-16)34-18-7-9-28-10-8-18/h2-10,14-15,19-20,26H,1,11-13H2,(H3,27,29,30,31)/b26-23+.
What are the key properties of 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170191126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).