1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea

C26H31N9S — CID 154687303

IUPAC1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea
SMILESN#Cc1cccc(NC(=S)N(C2CCCCC2)C2CCC(c3cc(Nc4ccnc(N)n4)n[nH]3)C2)c1
InChIInChI=1S/C26H31N9S/c27-16-17-5-4-6-19(13-17)30-26(36)35(20-7-2-1-3-8-20)21-10-9-18(14-21)22-15-24(34-33-22)31-23-11-12-29-25(28)32-23/h4-6,11-13,15,18,20-21H,1-3,7-10,14H2,(H,30,36)(H4,28,29,31,32,33,34)
InChIKeyZNKRXEWGTLEUFG-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.06
Rot. Bonds6

About 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea

1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea (PubChem CID 154687303) has the molecular formula C26H31N9S and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea.

Molecular Properties

Compound Name1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea
PubChem CID154687303
Molecular FormulaC26H31N9S
Molecular Weight501.66 g/mol
Exact Mass501.24
IUPAC Name1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea
SMILESN#Cc1cccc(NC(=S)N(C2CCCCC2)C2CCC(c3cc(Nc4ccnc(N)n4)n[nH]3)C2)c1
InChIInChI=1S/C26H31N9S/c27-16-17-5-4-6-19(13-17)30-26(36)35(20-7-2-1-3-8-20)21-10-9-18(14-21)22-15-24(34-33-22)31-23-11-12-29-25(28)32-23/h4-6,11-13,15,18,20-21H,1-3,7-10,14H2,(H,30,36)(H4,28,29,31,32,33,34)
InChIKeyZNKRXEWGTLEUFG-UHFFFAOYSA-N
XLogP5.06
TPSA131.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea
CID 154687401
4-N-[5-[(1S)-2,2-difluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 162157584
1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118888845
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
CID 169002632
3-cyano-N-cyclopentyl-N-cyclopropylbenzamide
CID 110872922
N-(3-cyanophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298766
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
3-(cyclododecylamino)benzonitrile
CID 63422717
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
CID 162490722
[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739312
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
CID 163441820

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea?
The IUPAC name of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea (CID 154687303) is 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea.
What is the SMILES notation for 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea?
The canonical SMILES for 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea is N#Cc1cccc(NC(=S)N(C2CCCCC2)C2CCC(c3cc(Nc4ccnc(N)n4)n[nH]3)C2)c1.
What is the InChIKey of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea?
The InChIKey is ZNKRXEWGTLEUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9S/c27-16-17-5-4-6-19(13-17)30-26(36)35(20-7-2-1-3-8-20)21-10-9-18(14-21)22-15-24(34-33-22)31-23-11-12-29-25(28)32-23/h4-6,11-13,15,18,20-21H,1-3,7-10,14H2,(H,30,36)(H4,28,29,31,32,33,34).
What are the key properties of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea?
1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea has a molecular weight of 501.66 g/mol, XLogP of 5.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-3-(3-cyanophenyl)-1-cyclohexylthiourea is sourced from PubChem (CID 154687303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).