8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide

C29H39N9O2 — CID 170154643

IUPAC8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide
SMILESCCCC(CCO)Nc1nc(N)nc2c(C)nn(Cc3ccc(C(=O)NC4CCN(C)CC4)c4cccnc34)c12
InChIInChI=1S/C29H39N9O2/c1-4-6-20(12-16-39)32-27-26-24(34-29(30)35-27)18(2)36-38(26)17-19-8-9-23(22-7-5-13-31-25(19)22)28(40)33-21-10-14-37(3)15-11-21/h5,7-9,13,20-21,39H,4,6,10-12,14-17H2,1-3H3,(H,33,40)(H3,30,32,34,35)
InChIKeyVJZAIULNQHOVLI-UHFFFAOYSA-N
MW545.69 g/mol
LogP3.10
Rot. Bonds10

About 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide

8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide (PubChem CID 170154643) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide.

Molecular Properties

Compound Name8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide
PubChem CID170154643
Molecular FormulaC29H39N9O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC Name8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide
SMILESCCCC(CCO)Nc1nc(N)nc2c(C)nn(Cc3ccc(C(=O)NC4CCN(C)CC4)c4cccnc34)c12
InChIInChI=1S/C29H39N9O2/c1-4-6-20(12-16-39)32-27-26-24(34-29(30)35-27)18(2)36-38(26)17-19-8-9-23(22-7-5-13-31-25(19)22)28(40)33-21-10-14-37(3)15-11-21/h5,7-9,13,20-21,39H,4,6,10-12,14-17H2,1-3H3,(H,33,40)(H3,30,32,34,35)
InChIKeyVJZAIULNQHOVLI-UHFFFAOYSA-N
XLogP3.10
TPSA147.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide with MolForge

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Related Compounds

[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 170154939
[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 170154952
[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 170171736
[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 170171733
8-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)quinoline-7-carboxamide
CID 67293350
[7-[[(3S)-1-hydroxyhexan-3-yl]amino]-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681689
5-amino-2-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 54917300
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 123805041
1-[1-[(5-aminoquinolin-8-yl)methyl]piperidin-4-yl]ethanol
CID 106835491
N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 170237844
N-(1-methylpiperidin-4-yl)-1-phenylisoquinoline-4-carboxamide
CID 54045835

Frequently Asked Questions

What is the IUPAC name of 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide?
The IUPAC name of 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide (CID 170154643) is 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide.
What is the SMILES notation for 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide?
The canonical SMILES for 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide is CCCC(CCO)Nc1nc(N)nc2c(C)nn(Cc3ccc(C(=O)NC4CCN(C)CC4)c4cccnc34)c12.
What is the InChIKey of 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide?
The InChIKey is VJZAIULNQHOVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-4-6-20(12-16-39)32-27-26-24(34-29(30)35-27)18(2)36-38(26)17-19-8-9-23(22-7-5-13-31-25(19)22)28(40)33-21-10-14-37(3)15-11-21/h5,7-9,13,20-21,39H,4,6,10-12,14-17H2,1-3H3,(H,33,40)(H3,30,32,34,35).
What are the key properties of 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide?
8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide is sourced from PubChem (CID 170154643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).