7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine

C24H31N5O — CID 166698232

IUPAC7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(c(O[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](C)[C@@H]3C)c1)CNCC2
InChIInChI=1S/C24H31N5O/c1-13-7-17-5-6-26-10-18(17)21(8-13)30-20-9-19(15(3)16(20)4)29-11-14(2)22-23(25)27-12-28-24(22)29/h7-8,11-12,15-16,19-20,26H,5-6,9-10H2,1-4H3,(H2,25,27,28)/t15-,16+,19-,20+/m1/s1
InChIKeyIHZCZVYSAYSXDN-GJJHYRHESA-N
MW405.55 g/mol
LogP3.94
Rot. Bonds3

About 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166698232) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166698232
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(c(O[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](C)[C@@H]3C)c1)CNCC2
InChIInChI=1S/C24H31N5O/c1-13-7-17-5-6-26-10-18(17)21(8-13)30-20-9-19(15(3)16(20)4)29-11-14(2)22-23(25)27-12-28-24(22)29/h7-8,11-12,15-16,19-20,26H,5-6,9-10H2,1-4H3,(H2,25,27,28)/t15-,16+,19-,20+/m1/s1
InChIKeyIHZCZVYSAYSXDN-GJJHYRHESA-N
XLogP3.94
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
CID 163731978
(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
CID 166698370
7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
CID 166698294
5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166698160
(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 161000889
(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 166698228
6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline
CID 166698045
(1S,2S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 162679535
3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol
CID 163495369
(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
CID 158359676
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
(1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 157219368

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 166698232) is 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc2c(c(O[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](C)[C@@H]3C)c1)CNCC2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IHZCZVYSAYSXDN-GJJHYRHESA-N. The full InChI is InChI=1S/C24H31N5O/c1-13-7-17-5-6-26-10-18(17)21(8-13)30-20-9-19(15(3)16(20)4)29-11-14(2)22-23(25)27-12-28-24(22)29/h7-8,11-12,15-16,19-20,26H,5-6,9-10H2,1-4H3,(H2,25,27,28)/t15-,16+,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 405.55 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166698232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).