4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide

C22H29N7O4 — CID 110135216

IUPAC4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCCN)cc2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H29N7O4/c1-24-20-17-21(26-11-25-20)29(12-27-17)16-8-7-15(18(30)19(16)31)28-22(32)13-3-5-14(6-4-13)33-10-2-9-23/h3-6,11-12,15-16,18-19,30-31H,2,7-10,23H2,1H3,(H,28,32)(H,24,25,26)/t15-,16-,18+,19+/m1/s1
InChIKeyLTROHFCBGAASHO-FPAYPSAMSA-N
MW455.52 g/mol
LogP0.45
Rot. Bonds8

About 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide

4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide (PubChem CID 110135216) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
PubChem CID110135216
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Name4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCCN)cc2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H29N7O4/c1-24-20-17-21(26-11-25-20)29(12-27-17)16-8-7-15(18(30)19(16)31)28-22(32)13-3-5-14(6-4-13)33-10-2-9-23/h3-6,11-12,15-16,18-19,30-31H,2,7-10,23H2,1H3,(H,28,32)(H,24,25,26)/t15-,16-,18+,19+/m1/s1
InChIKeyLTROHFCBGAASHO-FPAYPSAMSA-N
XLogP0.45
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
CID 110158013
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-2-methoxybenzamide
CID 110158038
5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154379
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 110154626
4-(2-aminoethoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclopentyl]benzamide
CID 110145638
N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]pyridine-2-carboxamide
CID 110157612
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
4-amino-N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methylbutanamide
CID 110144786
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
N-[2-(aminomethyl)cyclohexyl]-4-butoxybenzamide
CID 119610066
butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate
CID 19996044
4-(2-aminoethoxy)-N-cyclohexylbenzamide
CID 22362508

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide?
The IUPAC name of 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide (CID 110135216) is 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide.
What is the SMILES notation for 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide?
The canonical SMILES for 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide is CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCCN)cc2)[C@H](O)[C@H]1O.
What is the InChIKey of 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide?
The InChIKey is LTROHFCBGAASHO-FPAYPSAMSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-24-20-17-21(26-11-25-20)29(12-27-17)16-8-7-15(18(30)19(16)31)28-22(32)13-3-5-14(6-4-13)33-10-2-9-23/h3-6,11-12,15-16,18-19,30-31H,2,7-10,23H2,1H3,(H,28,32)(H,24,25,26)/t15-,16-,18+,19+/m1/s1.
What are the key properties of 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide?
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide is sourced from PubChem (CID 110135216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).