N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine

C28H36N8O — CID 147649468

IUPACN-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESc1nc(NC2CCC(N3CCOCC3)CC2)c2c(n1)[nH]c1ccc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C28H36N8O/c1-6-25-24(15-19(1)20-16-32-36(17-20)23-7-9-29-10-8-23)26-27(30-18-31-28(26)34-25)33-21-2-4-22(5-3-21)35-11-13-37-14-12-35/h1,6,15-18,21-23,29H,2-5,7-14H2,(H2,30,31,33,34)
InChIKeyGJFGENYYUCGESZ-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.95
Rot. Bonds5

About N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine

N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 147649468) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID147649468
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC NameN-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESc1nc(NC2CCC(N3CCOCC3)CC2)c2c(n1)[nH]c1ccc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C28H36N8O/c1-6-25-24(15-19(1)20-16-32-36(17-20)23-7-9-29-10-8-23)26-27(30-18-31-28(26)34-25)33-21-2-4-22(5-3-21)35-11-13-37-14-12-35/h1,6,15-18,21-23,29H,2-5,7-14H2,(H2,30,31,33,34)
InChIKeyGJFGENYYUCGESZ-UHFFFAOYSA-N
XLogP3.95
TPSA95.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine (CID 147649468) is N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine is c1nc(NC2CCC(N3CCOCC3)CC2)c2c(n1)[nH]c1ccc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is GJFGENYYUCGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-6-25-24(15-19(1)20-16-32-36(17-20)23-7-9-29-10-8-23)26-27(30-18-31-28(26)34-25)33-21-2-4-22(5-3-21)35-11-13-37-14-12-35/h1,6,15-18,21-23,29H,2-5,7-14H2,(H2,30,31,33,34).
What are the key properties of N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 500.65 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylcyclohexyl)-6-(1-piperidin-4-ylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 147649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).