5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

C37H49ClN18O4S — CID 160686804

IUPAC5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESCS(=O)(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1
InChIInChI=1S/C19H25N9O3S.C18H23N9O.ClH/c1-32(29,30)27-4-2-14(3-5-27)28-12-23-16-15(13-10-21-18(20)22-11-13)24-19(25-17(16)28)26-6-8-31-9-7-26;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;/h10-12,14H,2-9H2,1H3,(H2,20,21,22);9-11,13,20H,1-8H2,(H2,19,21,22);1H
InChIKeyTYKXVNCWJJKLIX-UHFFFAOYSA-N
MW877.44 g/mol
LogP1.35
Rot. Bonds7

About 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 160686804) has the molecular formula C37H49ClN18O4S and a molecular weight of 877.44 g/mol. Its IUPAC name is 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
PubChem CID160686804
Molecular FormulaC37H49ClN18O4S
Molecular Weight877.44 g/mol
Exact Mass876.36
IUPAC Name5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESCS(=O)(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1
InChIInChI=1S/C19H25N9O3S.C18H23N9O.ClH/c1-32(29,30)27-4-2-14(3-5-27)28-12-23-16-15(13-10-21-18(20)22-11-13)24-19(25-17(16)28)26-6-8-31-9-7-26;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;/h10-12,14H,2-9H2,1H3,(H2,20,21,22);9-11,13,20H,1-8H2,(H2,19,21,22);1H
InChIKeyTYKXVNCWJJKLIX-UHFFFAOYSA-N
XLogP1.35
TPSA265.15 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58285342
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 67119469
4-[6-(1H-indol-4-yl)-9-piperidin-4-ylpurin-2-yl]morpholine
CID 25256463
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 51347725
5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261
5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
CID 70271202
5-[2-morpholin-4-yl-9-(3-piperazin-2-ylpropyl)purin-6-yl]pyrimidin-2-amine
CID 67079929

Frequently Asked Questions

What is the IUPAC name of 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (CID 160686804) is 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is CS(=O)(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1.
What is the InChIKey of 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is TYKXVNCWJJKLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9O3S.C18H23N9O.ClH/c1-32(29,30)27-4-2-14(3-5-27)28-12-23-16-15(13-10-21-18(20)22-11-13)24-19(25-17(16)28)26-6-8-31-9-7-26;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;/h10-12,14H,2-9H2,1H3,(H2,20,21,22);9-11,13,20H,1-8H2,(H2,19,21,22);1H.
What are the key properties of 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 877.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 160686804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).