[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone

C27H35N9O2 — CID 170154939

IUPAC[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCC(CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CCN(C)CC4)c4cccnc34)c12
InChIInChI=1S/C27H35N9O2/c1-3-5-19(9-15-37)31-25-24-22(32-27(28)33-25)16-30-36(24)17-18-7-8-21(20-6-4-10-29-23(18)20)26(38)35-13-11-34(2)12-14-35/h4,6-8,10,16,19,37H,3,5,9,11-15,17H2,1-2H3,(H3,28,31,32,33)
InChIKeyQQRSTAZPRVLRLD-UHFFFAOYSA-N
MW517.64 g/mol
LogP2.36
Rot. Bonds9

About [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone

[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 170154939) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID170154939
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC Name[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCC(CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CCN(C)CC4)c4cccnc34)c12
InChIInChI=1S/C27H35N9O2/c1-3-5-19(9-15-37)31-25-24-22(32-27(28)33-25)16-30-36(24)17-18-7-8-21(20-6-4-10-29-23(18)20)26(38)35-13-11-34(2)12-14-35/h4,6-8,10,16,19,37H,3,5,9,11-15,17H2,1-2H3,(H3,28,31,32,33)
InChIKeyQQRSTAZPRVLRLD-UHFFFAOYSA-N
XLogP2.36
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[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-[[(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-[[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-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide
CID 170154643
[(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
(3S)-3-[[5-amino-1-[[4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 146328586
(3S)-3-[[5-amino-1-[(3-methoxy-5-piperazin-1-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 165370878
(3S)-3-[[5-amino-1-[[6-[[(4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-methoxy-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 156813241
3-[[5-amino-1-[[3-methoxy-6-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166695233
tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
CID 156813514
(3R,4S)-4-[[3-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol
CID 175878012
3-[(2-amino-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 137381354

Frequently Asked Questions

What is the IUPAC name of [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone is CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CCN(C)CC4)c4cccnc34)c12.
What is the InChIKey of [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QQRSTAZPRVLRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-3-5-19(9-15-37)31-25-24-22(32-27(28)33-25)16-30-36(24)17-18-7-8-21(20-6-4-10-29-23(18)20)26(38)35-13-11-34(2)12-14-35/h4,6-8,10,16,19,37H,3,5,9,11-15,17H2,1-2H3,(H3,28,31,32,33).
What are the key properties of [8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 517.64 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 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)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 170154939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).