N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide

C23H26ClN5O6 — CID 135318094

IUPACN-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide
SMILESCc1cc(C(O)C2O[C@@H](n3ccc4c(NC(=O)N5CCOCC5)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl
InChIInChI=1S/C23H26ClN5O6/c1-12-10-13(2-3-15(12)24)16(30)19-17(31)18(32)22(35-19)29-5-4-14-20(25-11-26-21(14)29)27-23(33)28-6-8-34-9-7-28/h2-5,10-11,16-19,22,30-32H,6-9H2,1H3,(H,25,26,27,33)/t16?,17-,18+,19?,22+/m0/s1
InChIKeyWZCMHESMGRTWDV-BNDAZGLYSA-N
MW503.94 g/mol
LogP1.61
Rot. Bonds4

About N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide

N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide (PubChem CID 135318094) has the molecular formula C23H26ClN5O6 and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide
PubChem CID135318094
Molecular FormulaC23H26ClN5O6
Molecular Weight503.94 g/mol
Exact Mass503.16
IUPAC NameN-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide
SMILESCc1cc(C(O)C2O[C@@H](n3ccc4c(NC(=O)N5CCOCC5)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl
InChIInChI=1S/C23H26ClN5O6/c1-12-10-13(2-3-15(12)24)16(30)19-17(31)18(32)22(35-19)29-5-4-14-20(25-11-26-21(14)29)27-23(33)28-6-8-34-9-7-28/h2-5,10-11,16-19,22,30-32H,6-9H2,1H3,(H,25,26,27,33)/t16?,17-,18+,19?,22+/m0/s1
InChIKeyWZCMHESMGRTWDV-BNDAZGLYSA-N
XLogP1.61
TPSA142.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide?
The IUPAC name of N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide (CID 135318094) is N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide is Cc1cc(C(O)C2O[C@@H](n3ccc4c(NC(=O)N5CCOCC5)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl.
What is the InChIKey of N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide?
The InChIKey is WZCMHESMGRTWDV-BNDAZGLYSA-N. The full InChI is InChI=1S/C23H26ClN5O6/c1-12-10-13(2-3-15(12)24)16(30)19-17(31)18(32)22(35-19)29-5-4-14-20(25-11-26-21(14)29)27-23(33)28-6-8-34-9-7-28/h2-5,10-11,16-19,22,30-32H,6-9H2,1H3,(H,25,26,27,33)/t16?,17-,18+,19?,22+/m0/s1.
What are the key properties of N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide?
N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide has a molecular weight of 503.94 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide is sourced from PubChem (CID 135318094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).