3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde

C38H47N7O2S — CID 167012684

IUPAC3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde
SMILESCc1cccc(C)c1-c1cc(OCC(CC2CCCC2)NCC2C=Nc3cc(C(C)C)n(C)c3N2)nc(NSc2cccc(C=O)c2)n1
InChIInChI=1S/C38H47N7O2S/c1-24(2)34-18-33-37(45(34)5)41-30(21-40-33)20-39-29(16-27-12-6-7-13-27)23-47-35-19-32(36-25(3)10-8-11-26(36)4)42-38(43-35)44-48-31-15-9-14-28(17-31)22-46/h8-11,14-15,17-19,21-22,24,27,29-30,39,41H,6-7,12-13,16,20,23H2,1-5H3,(H,42,43,44)
InChIKeyLMIDVWDUROCVHT-UHFFFAOYSA-N
MW665.91 g/mol
LogP8.27
Rot. Bonds14

About 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde

3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde (PubChem CID 167012684) has the molecular formula C38H47N7O2S and a molecular weight of 665.91 g/mol. Its IUPAC name is 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde
PubChem CID167012684
Molecular FormulaC38H47N7O2S
Molecular Weight665.91 g/mol
Exact Mass665.35
IUPAC Name3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde
SMILESCc1cccc(C)c1-c1cc(OCC(CC2CCCC2)NCC2C=Nc3cc(C(C)C)n(C)c3N2)nc(NSc2cccc(C=O)c2)n1
InChIInChI=1S/C38H47N7O2S/c1-24(2)34-18-33-37(45(34)5)41-30(21-40-33)20-39-29(16-27-12-6-7-13-27)23-47-35-19-32(36-25(3)10-8-11-26(36)4)42-38(43-35)44-48-31-15-9-14-28(17-31)22-46/h8-11,14-15,17-19,21-22,24,27,29-30,39,41H,6-7,12-13,16,20,23H2,1-5H3,(H,42,43,44)
InChIKeyLMIDVWDUROCVHT-UHFFFAOYSA-N
XLogP8.27
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.91
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde?
The IUPAC name of 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde (CID 167012684) is 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde.
What is the SMILES notation for 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde?
The canonical SMILES for 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde is Cc1cccc(C)c1-c1cc(OCC(CC2CCCC2)NCC2C=Nc3cc(C(C)C)n(C)c3N2)nc(NSc2cccc(C=O)c2)n1.
What is the InChIKey of 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde?
The InChIKey is LMIDVWDUROCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O2S/c1-24(2)34-18-33-37(45(34)5)41-30(21-40-33)20-39-29(16-27-12-6-7-13-27)23-47-35-19-32(36-25(3)10-8-11-26(36)4)42-38(43-35)44-48-31-15-9-14-28(17-31)22-46/h8-11,14-15,17-19,21-22,24,27,29-30,39,41H,6-7,12-13,16,20,23H2,1-5H3,(H,42,43,44).
What are the key properties of 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde?
3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde has a molecular weight of 665.91 g/mol, XLogP of 8.27, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde is sourced from PubChem (CID 167012684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).