[4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid

C43H51ClN12O8 — CID 175173604

IUPAC[4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid
SMILESCOc1ccc(-c2nc3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)c3[nH]2)cc1C(=O)O.C[C@H]1COCCN1c1nc(N2CCOCC2)nc2nc(-c3cc(CO)ccc3Cl)[nH]c12
InChIInChI=1S/C22H26N6O5.C21H25ClN6O3/c1-13-12-33-10-7-28(13)20-17-19(25-22(26-20)27-5-8-32-9-6-27)24-18(23-17)14-3-4-16(31-2)15(11-14)21(29)30;1-13-12-31-9-6-28(13)20-17-19(25-21(26-20)27-4-7-30-8-5-27)24-18(23-17)15-10-14(11-29)2-3-16(15)22/h3-4,11,13H,5-10,12H2,1-2H3,(H,29,30)(H,23,24,25,26);2-3,10,13,29H,4-9,11-12H2,1H3,(H,23,24,25,26)/t2*13-/m00/s1
InChIKeyUVZKPTDPHOMQOM-CHNGVTQJSA-N
MW899.41 g/mol
LogP4.02
Rot. Bonds9

About [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid

[4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid (PubChem CID 175173604) has the molecular formula C43H51ClN12O8 and a molecular weight of 899.41 g/mol. Its IUPAC name is [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid.

Molecular Properties

Compound Name[4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid
PubChem CID175173604
Molecular FormulaC43H51ClN12O8
Molecular Weight899.41 g/mol
Exact Mass898.36
IUPAC Name[4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid
SMILESCOc1ccc(-c2nc3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)c3[nH]2)cc1C(=O)O.C[C@H]1COCCN1c1nc(N2CCOCC2)nc2nc(-c3cc(CO)ccc3Cl)[nH]c12
InChIInChI=1S/C22H26N6O5.C21H25ClN6O3/c1-13-12-33-10-7-28(13)20-17-19(25-22(26-20)27-5-8-32-9-6-27)24-18(23-17)14-3-4-16(31-2)15(11-14)21(29)30;1-13-12-31-9-6-28(13)20-17-19(25-21(26-20)27-4-7-30-8-5-27)24-18(23-17)15-10-14(11-29)2-3-16(15)22/h3-4,11,13H,5-10,12H2,1-2H3,(H,29,30)(H,23,24,25,26);2-3,10,13,29H,4-9,11-12H2,1H3,(H,23,24,25,26)/t2*13-/m00/s1
InChIKeyUVZKPTDPHOMQOM-CHNGVTQJSA-N
XLogP4.02
TPSA225.56 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.41
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-5-[4-(3-methylmorpholin-4-yl)-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 66674135
2-methoxy-N-methyl-5-[2-[(3S)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide;2-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 158779468
5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid
CID 155131203
2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 59703434
[2-methoxy-5-[2-[(3R)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 146626004
[4-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]morpholin-2-yl]methanol
CID 71523222
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 24999738
[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid
CID 75044641
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-methoxy-N-methylbenzamide
CID 57441947
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25002020
4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide
CID 57463692
ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 25001384

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid?
The IUPAC name of [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid (CID 175173604) is [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid.
What is the SMILES notation for [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid?
The canonical SMILES for [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid is COc1ccc(-c2nc3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)c3[nH]2)cc1C(=O)O.C[C@H]1COCCN1c1nc(N2CCOCC2)nc2nc(-c3cc(CO)ccc3Cl)[nH]c12.
What is the InChIKey of [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid?
The InChIKey is UVZKPTDPHOMQOM-CHNGVTQJSA-N. The full InChI is InChI=1S/C22H26N6O5.C21H25ClN6O3/c1-13-12-33-10-7-28(13)20-17-19(25-22(26-20)27-5-8-32-9-6-27)24-18(23-17)14-3-4-16(31-2)15(11-14)21(29)30;1-13-12-31-9-6-28(13)20-17-19(25-21(26-20)27-4-7-30-8-5-27)24-18(23-17)15-10-14(11-29)2-3-16(15)22/h3-4,11,13H,5-10,12H2,1-2H3,(H,29,30)(H,23,24,25,26);2-3,10,13,29H,4-9,11-12H2,1H3,(H,23,24,25,26)/t2*13-/m00/s1.
What are the key properties of [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid?
[4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid has a molecular weight of 899.41 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]phenyl]methanol;2-methoxy-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-yl-7H-purin-8-yl]benzoic acid is sourced from PubChem (CID 175173604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).