(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine

C24H31N5O — CID 174168257

IUPAC(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine
SMILESCc1cc2c(N[C@H]3c4ccccc4CC[C@@H]3N(C)CC3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C24H31N5O/c1-16-13-20-23(27-16)25-15-26-24(20)28-22-19-6-4-3-5-18(19)7-8-21(22)29(2)14-17-9-11-30-12-10-17/h3-6,13,15,17,21-22H,7-12,14H2,1-2H3,(H2,25,26,27,28)/t21-,22-/m0/s1
InChIKeyKIUUBPGREWVNLS-VXKWHMMOSA-N
MW405.55 g/mol
LogP4.09
Rot. Bonds5

About (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine

(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine (PubChem CID 174168257) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine
PubChem CID174168257
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine
SMILESCc1cc2c(N[C@H]3c4ccccc4CC[C@@H]3N(C)CC3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C24H31N5O/c1-16-13-20-23(27-16)25-15-26-24(20)28-22-19-6-4-3-5-18(19)7-8-21(22)29(2)14-17-9-11-30-12-10-17/h3-6,13,15,17,21-22H,7-12,14H2,1-2H3,(H2,25,26,27,28)/t21-,22-/m0/s1
InChIKeyKIUUBPGREWVNLS-VXKWHMMOSA-N
XLogP4.09
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine with MolForge

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Related Compounds

6-methyl-N-[(1S,2R)-2-(oxan-4-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174168228
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 165069432
6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174168244
N-[(1R,2S)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837959
N-[(2R)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838080
1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-2,3-dihydro-1H-indene-1,2-diamine
CID 63725634
6-N-methyl-6-N-(oxan-4-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine
CID 63727365
N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 164966304
N-[3-[3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174168516
N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838148
N-[(1S,2S)-2-[(3aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838054
2-[methyl(oxan-3-ylmethyl)amino]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 63713346

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
The IUPAC name of (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine (CID 174168257) is (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine.
What is the SMILES notation for (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
The canonical SMILES for (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine is Cc1cc2c(N[C@H]3c4ccccc4CC[C@@H]3N(C)CC3CCOCC3)ncnc2[nH]1.
What is the InChIKey of (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
The InChIKey is KIUUBPGREWVNLS-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31N5O/c1-16-13-20-23(27-16)25-15-26-24(20)28-22-19-6-4-3-5-18(19)7-8-21(22)29(2)14-17-9-11-30-12-10-17/h3-6,13,15,17,21-22H,7-12,14H2,1-2H3,(H2,25,26,27,28)/t21-,22-/m0/s1.
What are the key properties of (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine has a molecular weight of 405.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine is sourced from PubChem (CID 174168257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).