cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol

C21H31N3O2 — CID 160677323

IUPACcis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol
SMILESC#Cc1cnc(NC2CCC(OC)CC2)nc1C[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C21H31N3O2/c1-3-16-14-22-21(23-17-8-10-19(26-2)11-9-17)24-20(16)13-15-6-4-5-7-18(25)12-15/h1,14-15,17-19,25H,4-13H2,2H3,(H,22,23,24)/t15-,17?,18+,19?/m1/s1
InChIKeyBNZOJINXAHTNEC-IZIZEDOESA-N
MW357.50 g/mol
LogP3.31
Rot. Bonds5

About cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol

cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol (PubChem CID 160677323) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol
PubChem CID160677323
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Namecis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol
SMILESC#Cc1cnc(NC2CCC(OC)CC2)nc1C[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C21H31N3O2/c1-3-16-14-22-21(23-17-8-10-19(26-2)11-9-17)24-20(16)13-15-6-4-5-7-18(25)12-15/h1,14-15,17-19,25H,4-13H2,2H3,(H,22,23,24)/t15-,17?,18+,19?/m1/s1
InChIKeyBNZOJINXAHTNEC-IZIZEDOESA-N
XLogP3.31
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol
CID 157154524
2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile
CID 158325105
2-(cyclopropylamino)-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 149008951
2-[(4-ethylcyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 162160086
2-(cyclohexylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 77147194
2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118375415
4-(2-cyclobutylpropyl)-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 161285594
4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 135290946
4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 118534954
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1S,4S)-4-methoxycycloheptyl]methyl]pyrimidine-5-carboxamide
CID 148756561
2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
CID 163447423
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol?
The IUPAC name of cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol (CID 160677323) is cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol.
What is the SMILES notation for cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol?
The canonical SMILES for cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol is C#Cc1cnc(NC2CCC(OC)CC2)nc1C[C@@H]1CCCC[C@H](O)C1.
What is the InChIKey of cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol?
The InChIKey is BNZOJINXAHTNEC-IZIZEDOESA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-16-14-22-21(23-17-8-10-19(26-2)11-9-17)24-20(16)13-15-6-4-5-7-18(25)12-15/h1,14-15,17-19,25H,4-13H2,2H3,(H,22,23,24)/t15-,17?,18+,19?/m1/s1.
What are the key properties of cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol?
cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol has a molecular weight of 357.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol is sourced from PubChem (CID 160677323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).