tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate

C23H28ClN5O6 — CID 135307622

IUPACtert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate
SMILESCN(Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN5O6/c1-23(2,3)35-22(33)28(4)27-19-14-9-10-29(20(14)26-11-25-19)21-17(32)16(31)18(34-21)15(30)12-5-7-13(24)8-6-12/h5-11,15-18,21,30-32H,1-4H3,(H,25,26,27)/t15?,16-,17+,18+,21+/m0/s1
InChIKeyCCZBZSRFUZTGPB-PUOCNVLDSA-N
MW505.96 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate

tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate (PubChem CID 135307622) has the molecular formula C23H28ClN5O6 and a molecular weight of 505.96 g/mol. Its IUPAC name is tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate
PubChem CID135307622
Molecular FormulaC23H28ClN5O6
Molecular Weight505.96 g/mol
Exact Mass505.17
IUPAC Nametert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate
SMILESCN(Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN5O6/c1-23(2,3)35-22(33)28(4)27-19-14-9-10-29(20(14)26-11-25-19)21-17(32)16(31)18(34-21)15(30)12-5-7-13(24)8-6-12/h5-11,15-18,21,30-32H,1-4H3,(H,25,26,27)/t15?,16-,17+,18+,21+/m0/s1
InChIKeyCCZBZSRFUZTGPB-PUOCNVLDSA-N
XLogP2.63
TPSA142.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate (CID 135307622) is tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate is CN(Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate?
The InChIKey is CCZBZSRFUZTGPB-PUOCNVLDSA-N. The full InChI is InChI=1S/C23H28ClN5O6/c1-23(2,3)35-22(33)28(4)27-19-14-9-10-29(20(14)26-11-25-19)21-17(32)16(31)18(34-21)15(30)12-5-7-13(24)8-6-12/h5-11,15-18,21,30-32H,1-4H3,(H,25,26,27)/t15?,16-,17+,18+,21+/m0/s1.
What are the key properties of tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate?
tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate has a molecular weight of 505.96 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate is sourced from PubChem (CID 135307622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).