(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol

C19H31N5O2 — CID 118336082

IUPAC(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol
SMILESCc1nc(N)c2[nH]c(C)c(CCCCCCN3C[C@H](O)C[C@@H](O)C3)c2n1
InChIInChI=1S/C19H31N5O2/c1-12-16(17-18(21-12)19(20)23-13(2)22-17)7-5-3-4-6-8-24-10-14(25)9-15(26)11-24/h14-15,21,25-26H,3-11H2,1-2H3,(H2,20,22,23)/t14-,15-/m1/s1
InChIKeyKTCSHAHEZVEULG-HUUCEWRRSA-N
MW361.49 g/mol
LogP1.69
Rot. Bonds7

About (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol

(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol (PubChem CID 118336082) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol
PubChem CID118336082
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol
SMILESCc1nc(N)c2[nH]c(C)c(CCCCCCN3C[C@H](O)C[C@@H](O)C3)c2n1
InChIInChI=1S/C19H31N5O2/c1-12-16(17-18(21-12)19(20)23-13(2)22-17)7-5-3-4-6-8-24-10-14(25)9-15(26)11-24/h14-15,21,25-26H,3-11H2,1-2H3,(H2,20,22,23)/t14-,15-/m1/s1
InChIKeyKTCSHAHEZVEULG-HUUCEWRRSA-N
XLogP1.69
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol
CID 118335943
2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 74767476
2-butyl-6-methyl-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 74767149
4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 121463477
1-(6-hydroxyhexyl)azetidin-3-ol
CID 107706453
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
2-[5-(4-methylpiperazin-1-yl)pentyl]-7H-purin-6-amine
CID 143940334
(3R,5S)-1-ethylpiperidine-3,5-diol
CID 96570686
6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one
CID 90924967
1-(3-chloropropyl)-5-methylpiperidin-3-ol
CID 130943603
1-(4-methoxybutyl)azetidin-3-ol
CID 115773115
9-(5-chloropentyl)-2,8-dimethylpurin-6-amine
CID 91036513

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol?
The IUPAC name of (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol (CID 118336082) is (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol.
What is the SMILES notation for (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol?
The canonical SMILES for (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol is Cc1nc(N)c2[nH]c(C)c(CCCCCCN3C[C@H](O)C[C@@H](O)C3)c2n1.
What is the InChIKey of (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol?
The InChIKey is KTCSHAHEZVEULG-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-12-16(17-18(21-12)19(20)23-13(2)22-17)7-5-3-4-6-8-24-10-14(25)9-15(26)11-24/h14-15,21,25-26H,3-11H2,1-2H3,(H2,20,22,23)/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol?
(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol has a molecular weight of 361.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol is sourced from PubChem (CID 118336082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).