6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane

C38H52N12O2 — CID 167638729

IUPAC6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane
SMILESC.C.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H26N6O2.C17H18N6.2CH4/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23);6-8,10-12,15H,2-5,9H2,(H,19,20,21);2*1H4/t16-;15-;;/m11../s1
InChIKeyOVXXMGLYOJJOHD-DFOSAWOKSA-N
MW708.92 g/mol
LogP7.48
Rot. Bonds12

About 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane

6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane (PubChem CID 167638729) has the molecular formula C38H52N12O2 and a molecular weight of 708.92 g/mol. Its IUPAC name is 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane.

Molecular Properties

Compound Name6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane
PubChem CID167638729
Molecular FormulaC38H52N12O2
Molecular Weight708.92 g/mol
Exact Mass708.43
IUPAC Name6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane
SMILESC.C.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H26N6O2.C17H18N6.2CH4/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23);6-8,10-12,15H,2-5,9H2,(H,19,20,21);2*1H4/t16-;15-;;/m11../s1
InChIKeyOVXXMGLYOJJOHD-DFOSAWOKSA-N
XLogP7.48
TPSA156.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.92
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 164997444
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide
CID 162077384
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
CID 163860957
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane?
The IUPAC name of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane (CID 167638729) is 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane.
What is the SMILES notation for 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane?
The canonical SMILES for 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane is C.C.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane?
The InChIKey is OVXXMGLYOJJOHD-DFOSAWOKSA-N. The full InChI is InChI=1S/C19H26N6O2.C17H18N6.2CH4/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23);6-8,10-12,15H,2-5,9H2,(H,19,20,21);2*1H4/t16-;15-;;/m11../s1.
What are the key properties of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane?
6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane has a molecular weight of 708.92 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane is sourced from PubChem (CID 167638729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).