N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C28H36Cl2N6 — CID 155244359

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C)C4)C3)C2)nc2cc[nH]c12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H36Cl2N6/c1-17(22-7-6-20(29)11-23(22)30)32-26-25-24(8-9-31-25)33-27(34-26)36-15-19(16-36)18-5-4-10-35(14-18)21-12-28(2,3)13-21/h6-9,11,17-19,21,31H,4-5,10,12-16H2,1-3H3,(H,32,33,34)/t17-,18+/m1/s1
InChIKeyVGFLVXBOLVHHSW-MSOLQXFVSA-N
MW527.54 g/mol
LogP6.77
Rot. Bonds6

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 155244359) has the molecular formula C28H36Cl2N6 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID155244359
Molecular FormulaC28H36Cl2N6
Molecular Weight527.54 g/mol
Exact Mass526.24
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C)C4)C3)C2)nc2cc[nH]c12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H36Cl2N6/c1-17(22-7-6-20(29)11-23(22)30)32-26-25-24(8-9-31-25)33-27(34-26)36-15-19(16-36)18-5-4-10-35(14-18)21-12-28(2,3)13-21/h6-9,11,17-19,21,31H,4-5,10,12-16H2,1-3H3,(H,32,33,34)/t17-,18+/m1/s1
InChIKeyVGFLVXBOLVHHSW-MSOLQXFVSA-N
XLogP6.77
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 155244352
3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 175076140
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoro-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344067
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344187
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344183
3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344175
3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344127
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(2-hydroxypropan-2-yl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139356366
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157407028
3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 159500792
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 153418325
3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 169233804

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 155244359) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is C[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C)C4)C3)C2)nc2cc[nH]c12)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is VGFLVXBOLVHHSW-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H36Cl2N6/c1-17(22-7-6-20(29)11-23(22)30)32-26-25-24(8-9-31-25)33-27(34-26)36-15-19(16-36)18-5-4-10-35(14-18)21-12-28(2,3)13-21/h6-9,11,17-19,21,31H,4-5,10,12-16H2,1-3H3,(H,32,33,34)/t17-,18+/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 527.54 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 155244359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).