3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide

C28H36N6O2 — CID 20814855

IUPAC3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
SMILESCCNc1nc(NC(CC2CCCCC2)C(=O)NC2CCOc3ccccc32)cc(-n2cccc2)n1
InChIInChI=1S/C28H36N6O2/c1-2-29-28-32-25(19-26(33-28)34-15-8-9-16-34)30-23(18-20-10-4-3-5-11-20)27(35)31-22-14-17-36-24-13-7-6-12-21(22)24/h6-9,12-13,15-16,19-20,22-23H,2-5,10-11,14,17-18H2,1H3,(H,31,35)(H2,29,30,32,33)
InChIKeyDOMAJGAIXXBSPX-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.09
Rot. Bonds9

About 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide

3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide (PubChem CID 20814855) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
PubChem CID20814855
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
SMILESCCNc1nc(NC(CC2CCCCC2)C(=O)NC2CCOc3ccccc32)cc(-n2cccc2)n1
InChIInChI=1S/C28H36N6O2/c1-2-29-28-32-25(19-26(33-28)34-15-8-9-16-34)30-23(18-20-10-4-3-5-11-20)27(35)31-22-14-17-36-24-13-7-6-12-21(22)24/h6-9,12-13,15-16,19-20,22-23H,2-5,10-11,14,17-18H2,1H3,(H,31,35)(H2,29,30,32,33)
InChIKeyDOMAJGAIXXBSPX-UHFFFAOYSA-N
XLogP5.09
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 142039649
3-(cyclohexylmethylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxypropanamide
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CID 20814532
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?
The IUPAC name of 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide (CID 20814855) is 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?
The canonical SMILES for 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide is CCNc1nc(NC(CC2CCCCC2)C(=O)NC2CCOc3ccccc32)cc(-n2cccc2)n1.
What is the InChIKey of 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?
The InChIKey is DOMAJGAIXXBSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-2-29-28-32-25(19-26(33-28)34-15-8-9-16-34)30-23(18-20-10-4-3-5-11-20)27(35)31-22-14-17-36-24-13-7-6-12-21(22)24/h6-9,12-13,15-16,19-20,22-23H,2-5,10-11,14,17-18H2,1H3,(H,31,35)(H2,29,30,32,33).
What are the key properties of 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?
3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide has a molecular weight of 488.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 20814855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).