cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol

C22H33N3O2 — CID 157154524

IUPACcis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol
SMILESC#Cc1cnc(NC2CCC(OCC)CC2)nc1C[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C22H33N3O2/c1-3-17-15-23-22(24-18-9-11-20(12-10-18)27-4-2)25-21(17)14-16-7-5-6-8-19(26)13-16/h1,15-16,18-20,26H,4-14H2,2H3,(H,23,24,25)/t16-,18?,19+,20?/m1/s1
InChIKeyVFOQORQEFIVKCF-OTBHMBEGSA-N
MW371.53 g/mol
LogP3.70
Rot. Bonds6

About cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol

cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol (PubChem CID 157154524) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol
PubChem CID157154524
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Namecis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol
SMILESC#Cc1cnc(NC2CCC(OCC)CC2)nc1C[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C22H33N3O2/c1-3-17-15-23-22(24-18-9-11-20(12-10-18)27-4-2)25-21(17)14-16-7-5-6-8-19(26)13-16/h1,15-16,18-20,26H,4-14H2,2H3,(H,23,24,25)/t16-,18?,19+,20?/m1/s1
InChIKeyVFOQORQEFIVKCF-OTBHMBEGSA-N
XLogP3.70
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.70
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-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol
CID 160677323
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-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
CID 71238805
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
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850
2-(cyclopropylamino)-4-ethoxy-N-[(1R,4S)-4-hydroxycyclooctyl]pyrimidine-5-carboxamide
CID 173027050
trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 118375350
2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
CID 163447423

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol?
The IUPAC name of cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol (CID 157154524) is cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol.
What is the SMILES notation for cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol?
The canonical SMILES for cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol is C#Cc1cnc(NC2CCC(OCC)CC2)nc1C[C@@H]1CCCC[C@H](O)C1.
What is the InChIKey of cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol?
The InChIKey is VFOQORQEFIVKCF-OTBHMBEGSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-3-17-15-23-22(24-18-9-11-20(12-10-18)27-4-2)25-21(17)14-16-7-5-6-8-19(26)13-16/h1,15-16,18-20,26H,4-14H2,2H3,(H,23,24,25)/t16-,18?,19+,20?/m1/s1.
What are the key properties of cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol?
cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol has a molecular weight of 371.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol is sourced from PubChem (CID 157154524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).