(3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

C46H47ClN4O6 — CID 163212439

IUPAC(3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESCOc1ccc(C)cc1N(c1nc(Cl)nc2cc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cnc12)C1CCCC1
InChIInChI=1S/C46H47ClN4O6/c1-31-22-23-39(53-2)38(24-31)51(36-20-12-13-21-36)44-41-37(49-45(47)50-44)25-35(26-48-41)46(52)43(56-29-34-18-10-5-11-19-34)42(55-28-33-16-8-4-9-17-33)40(57-46)30-54-27-32-14-6-3-7-15-32/h3-11,14-19,22-26,36,40,42-43,52H,12-13,20-21,27-30H2,1-2H3/t40-,42-,43-,46?/m1/s1
InChIKeyTUKRVXPOFCQZNJ-RYRMKSBTSA-N
MW787.36 g/mol
LogP9.01
Rot. Bonds15

About (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

(3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 163212439) has the molecular formula C46H47ClN4O6 and a molecular weight of 787.36 g/mol. Its IUPAC name is (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
PubChem CID163212439
Molecular FormulaC46H47ClN4O6
Molecular Weight787.36 g/mol
Exact Mass786.32
IUPAC Name(3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESCOc1ccc(C)cc1N(c1nc(Cl)nc2cc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cnc12)C1CCCC1
InChIInChI=1S/C46H47ClN4O6/c1-31-22-23-39(53-2)38(24-31)51(36-20-12-13-21-36)44-41-37(49-45(47)50-44)25-35(26-48-41)46(52)43(56-29-34-18-10-5-11-19-34)42(55-28-33-16-8-4-9-17-33)40(57-46)30-54-27-32-14-6-3-7-15-32/h3-11,14-19,22-26,36,40,42-43,52H,12-13,20-21,27-30H2,1-2H3/t40-,42-,43-,46?/m1/s1
InChIKeyTUKRVXPOFCQZNJ-RYRMKSBTSA-N
XLogP9.01
TPSA108.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.36
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 77257789
(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 90073223
(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155228256
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(1,3-thiazol-2-yl)oxan-2-ol
CID 134908225
(3R,5R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 163980748
(3R,5R,6R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 143282407
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 86714018
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
The IUPAC name of (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (CID 163212439) is (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.
What is the SMILES notation for (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
The canonical SMILES for (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is COc1ccc(C)cc1N(c1nc(Cl)nc2cc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cnc12)C1CCCC1.
What is the InChIKey of (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
The InChIKey is TUKRVXPOFCQZNJ-RYRMKSBTSA-N. The full InChI is InChI=1S/C46H47ClN4O6/c1-31-22-23-39(53-2)38(24-31)51(36-20-12-13-21-36)44-41-37(49-45(47)50-44)25-35(26-48-41)46(52)43(56-29-34-18-10-5-11-19-34)42(55-28-33-16-8-4-9-17-33)40(57-46)30-54-27-32-14-6-3-7-15-32/h3-11,14-19,22-26,36,40,42-43,52H,12-13,20-21,27-30H2,1-2H3/t40-,42-,43-,46?/m1/s1.
What are the key properties of (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?
(3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 787.36 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-[2-chloro-4-(N-cyclopentyl-2-methoxy-5-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 163212439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).