4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide

C25H35N9O4 — CID 58770319

IUPAC4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESNc1ncnc(N2CCN(C(=O)Nc3ccc(OC4CCC4)nc3)CC2)c1/C=N/OCCN1CCOCC1
InChIInChI=1S/C25H35N9O4/c26-23-21(17-30-37-15-12-32-10-13-36-14-11-32)24(29-18-28-23)33-6-8-34(9-7-33)25(35)31-19-4-5-22(27-16-19)38-20-2-1-3-20/h4-5,16-18,20H,1-3,6-15H2,(H,31,35)(H2,26,28,29)/b30-17+
InChIKeyIJXTUIFBJCMLTH-OCSSWDANSA-N
MW525.61 g/mol
LogP1.42
Rot. Bonds9

About 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide

4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 58770319) has the molecular formula C25H35N9O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide
PubChem CID58770319
Molecular FormulaC25H35N9O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC Name4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESNc1ncnc(N2CCN(C(=O)Nc3ccc(OC4CCC4)nc3)CC2)c1/C=N/OCCN1CCOCC1
InChIInChI=1S/C25H35N9O4/c26-23-21(17-30-37-15-12-32-10-13-36-14-11-32)24(29-18-28-23)33-6-8-34(9-7-33)25(35)31-19-4-5-22(27-16-19)38-20-2-1-3-20/h4-5,16-18,20H,1-3,6-15H2,(H,31,35)(H2,26,28,29)/b30-17+
InChIKeyIJXTUIFBJCMLTH-OCSSWDANSA-N
XLogP1.42
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide (CID 58770319) is 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide is Nc1ncnc(N2CCN(C(=O)Nc3ccc(OC4CCC4)nc3)CC2)c1/C=N/OCCN1CCOCC1.
What is the InChIKey of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is IJXTUIFBJCMLTH-OCSSWDANSA-N. The full InChI is InChI=1S/C25H35N9O4/c26-23-21(17-30-37-15-12-32-10-13-36-14-11-32)24(29-18-28-23)33-6-8-34(9-7-33)25(35)31-19-4-5-22(27-16-19)38-20-2-1-3-20/h4-5,16-18,20H,1-3,6-15H2,(H,31,35)(H2,26,28,29)/b30-17+.
What are the key properties of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide?
4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 58770319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).