(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H33ClN6O8 — CID 172866506

IUPAC(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC1(C(=O)N[C@@H](CCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C27H33ClN6O8/c28-15-3-1-14(2-4-15)17(6-12-41-25-20(37)18(35)19(36)21(42-25)24(38)39)33-26(40)27(29)7-10-34(11-8-27)23-16-5-9-30-22(16)31-13-32-23/h1-5,9,13,17-21,25,35-37H,6-8,10-12,29H2,(H,33,40)(H,38,39)(H,30,31,32)/t17-,18-,19-,20+,21-,25+/m0/s1
InChIKeyOMBVXSNVAKSBDT-AKJCXPRYSA-N
MW605.05 g/mol
LogP0.07
Rot. Bonds9

About (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 172866506) has the molecular formula C27H33ClN6O8 and a molecular weight of 605.05 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID172866506
Molecular FormulaC27H33ClN6O8
Molecular Weight605.05 g/mol
Exact Mass604.20
IUPAC Name(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC1(C(=O)N[C@@H](CCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C27H33ClN6O8/c28-15-3-1-14(2-4-15)17(6-12-41-25-20(37)18(35)19(36)21(42-25)24(38)39)33-26(40)27(29)7-10-34(11-8-27)23-16-5-9-30-22(16)31-13-32-23/h1-5,9,13,17-21,25,35-37H,6-8,10-12,29H2,(H,33,40)(H,38,39)(H,30,31,32)/t17-,18-,19-,20+,21-,25+/m0/s1
InChIKeyOMBVXSNVAKSBDT-AKJCXPRYSA-N
XLogP0.07
TPSA216.38 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 50.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 143788153
tert-butyl-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamic acid
CID 66673808
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
CID 172779000
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306
4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 142704434
[4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 135365588
4-amino-N-[(4-chlorophenyl)methylidene]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176576811
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 160523142
4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 164628301
4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56866271
4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-chlorophenyl)propyl]piperidine-4-carboxamide
CID 118053775

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 172866506) is (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is NC1(C(=O)N[C@@H](CCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OMBVXSNVAKSBDT-AKJCXPRYSA-N. The full InChI is InChI=1S/C27H33ClN6O8/c28-15-3-1-14(2-4-15)17(6-12-41-25-20(37)18(35)19(36)21(42-25)24(38)39)33-26(40)27(29)7-10-34(11-8-27)23-16-5-9-30-22(16)31-13-32-23/h1-5,9,13,17-21,25,35-37H,6-8,10-12,29H2,(H,33,40)(H,38,39)(H,30,31,32)/t17-,18-,19-,20+,21-,25+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 605.05 g/mol, XLogP of 0.07, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 172866506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).