5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol

C27H39N7O4 — CID 145290649

IUPAC5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol
SMILESCO.[H]/N=C(/c1c(N2CCC(N3CCOCC3)CC2)cc(C=O)nc1Nc1ccnc(OCC)n1)C1CCC1
InChIInChI=1S/C26H35N7O3.CH4O/c1-2-36-26-28-9-6-22(31-26)30-25-23(24(27)18-4-3-5-18)21(16-19(17-34)29-25)33-10-7-20(8-11-33)32-12-14-35-15-13-32;1-2/h6,9,16-18,20,27H,2-5,7-8,10-15H2,1H3,(H,28,29,30,31);2H,1H3/b27-24+;
InChIKeyBOHDPZHPSYGZIP-KYYAMWDPSA-N
MW525.65 g/mol
LogP2.90
Rot. Bonds9

About 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol

5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol (PubChem CID 145290649) has the molecular formula C27H39N7O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol.

Molecular Properties

Compound Name5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol
PubChem CID145290649
Molecular FormulaC27H39N7O4
Molecular Weight525.65 g/mol
Exact Mass525.31
IUPAC Name5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol
SMILESCO.[H]/N=C(/c1c(N2CCC(N3CCOCC3)CC2)cc(C=O)nc1Nc1ccnc(OCC)n1)C1CCC1
InChIInChI=1S/C26H35N7O3.CH4O/c1-2-36-26-28-9-6-22(31-26)30-25-23(24(27)18-4-3-5-18)21(16-19(17-34)29-25)33-10-7-20(8-11-33)32-12-14-35-15-13-32;1-2/h6,9,16-18,20,27H,2-5,7-8,10-15H2,1H3,(H,28,29,30,31);2H,1H3/b27-24+;
InChIKeyBOHDPZHPSYGZIP-KYYAMWDPSA-N
XLogP2.90
TPSA136.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chloropyrimidin-4-yl)amino]-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde
CID 145290023
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
6-anilino-5-ethanimidoyl-4-(4-hydroxypiperidin-1-yl)pyridine-2-carbaldehyde;methoxyethane
CID 145290098
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
CID 129024316
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 129024227
3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[3,4-b]pyridine-6-carbaldehyde
CID 145290437
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
4-(4-morpholin-4-ylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 58432936

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol?
The IUPAC name of 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol (CID 145290649) is 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol.
What is the SMILES notation for 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol?
The canonical SMILES for 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol is CO.[H]/N=C(/c1c(N2CCC(N3CCOCC3)CC2)cc(C=O)nc1Nc1ccnc(OCC)n1)C1CCC1.
What is the InChIKey of 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol?
The InChIKey is BOHDPZHPSYGZIP-KYYAMWDPSA-N. The full InChI is InChI=1S/C26H35N7O3.CH4O/c1-2-36-26-28-9-6-22(31-26)30-25-23(24(27)18-4-3-5-18)21(16-19(17-34)29-25)33-10-7-20(8-11-33)32-12-14-35-15-13-32;1-2/h6,9,16-18,20,27H,2-5,7-8,10-15H2,1H3,(H,28,29,30,31);2H,1H3/b27-24+;.
What are the key properties of 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol?
5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol has a molecular weight of 525.65 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutanecarboximidoyl)-6-[(2-ethoxypyrimidin-4-yl)amino]-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carbaldehyde;methanol is sourced from PubChem (CID 145290649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).