4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine

C29H41N7O3 — CID 145409679

IUPAC4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine
SMILESC1COCCN1.C=C/C=C(\C)n1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(OC3CCCCC3)c21
InChIInChI=1S/C25H32N6O2.C4H9NO/c1-3-7-18(2)30-13-10-22-23(30)24(33-21-8-5-4-6-9-21)29-25(28-22)27-19-16-26-31(17-19)20-11-14-32-15-12-20;1-3-6-4-2-5-1/h3,7,10,13,16-17,20-21H,1,4-6,8-9,11-12,14-15H2,2H3,(H,27,28,29);5H,1-4H2/b18-7+;
InChIKeyXANIVCJWHFSSQS-CWSPIBBISA-N
MW535.69 g/mol
LogP5.09
Rot. Bonds7

About 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine

4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine (PubChem CID 145409679) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine.

Molecular Properties

Compound Name4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine
PubChem CID145409679
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC Name4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine
SMILESC1COCCN1.C=C/C=C(\C)n1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(OC3CCCCC3)c21
InChIInChI=1S/C25H32N6O2.C4H9NO/c1-3-7-18(2)30-13-10-22-23(30)24(33-21-8-5-4-6-9-21)29-25(28-22)27-19-16-26-31(17-19)20-11-14-32-15-12-20;1-3-6-4-2-5-1/h3,7,10,13,16-17,20-21H,1,4-6,8-9,11-12,14-15H2,2H3,(H,27,28,29);5H,1-4H2/b18-7+;
InChIKeyXANIVCJWHFSSQS-CWSPIBBISA-N
XLogP5.09
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen
CID 145409670
1-[(3R,4S)-4-fluoro-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615163
12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86342648
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 135129208
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-phenylpyrrolo[3,2-d]pyrimidin-2-amine
CID 135129166
N-cycloheptyl-1-piperidin-4-ylpyrazol-4-amine
CID 82932629
3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 155165996
2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 154827138
4-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
CID 134421040
2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 135129106
4-cyclopropyloxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carbaldehyde;2,6-dichloro-N-methylaniline
CID 176676029
N-[1-(oxan-4-yl)pyrazol-4-yl]cyclopentanecarboxamide
CID 71810169

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine?
The IUPAC name of 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine (CID 145409679) is 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine.
What is the SMILES notation for 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine?
The canonical SMILES for 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine is C1COCCN1.C=C/C=C(\C)n1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(OC3CCCCC3)c21.
What is the InChIKey of 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine?
The InChIKey is XANIVCJWHFSSQS-CWSPIBBISA-N. The full InChI is InChI=1S/C25H32N6O2.C4H9NO/c1-3-7-18(2)30-13-10-22-23(30)24(33-21-8-5-4-6-9-21)29-25(28-22)27-19-16-26-31(17-19)20-11-14-32-15-12-20;1-3-6-4-2-5-1/h3,7,10,13,16-17,20-21H,1,4-6,8-9,11-12,14-15H2,2H3,(H,27,28,29);5H,1-4H2/b18-7+;.
What are the key properties of 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine?
4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine has a molecular weight of 535.69 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;morpholine is sourced from PubChem (CID 145409679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).