cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C21H27N5O2 — CID 118375399

IUPACcis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESC=C(N)c1cnc(N[C@@H]2CCOc3ccccc32)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C21H27N5O2/c1-13(22)17-12-23-21(26-20(17)24-14-5-4-6-15(27)11-14)25-18-9-10-28-19-8-3-2-7-16(18)19/h2-3,7-8,12,14-15,18,27H,1,4-6,9-11,22H2,(H2,23,24,25,26)/t14-,15+,18-/m1/s1
InChIKeyVOZWNXMKSYWNSE-RVKKMQEKSA-N
MW381.48 g/mol
LogP3.06
Rot. Bonds5

About cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118375399) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118375399
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Namecis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESC=C(N)c1cnc(N[C@@H]2CCOc3ccccc32)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C21H27N5O2/c1-13(22)17-12-23-21(26-20(17)24-14-5-4-6-15(27)11-14)25-18-9-10-28-19-8-3-2-7-16(18)19/h2-3,7-8,12,14-15,18,27H,1,4-6,9-11,22H2,(H2,23,24,25,26)/t14-,15+,18-/m1/s1
InChIKeyVOZWNXMKSYWNSE-RVKKMQEKSA-N
XLogP3.06
TPSA105.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

2-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237803
4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide
CID 118375392
4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
CID 78044446
2-(tert-butylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboximidamide
CID 167147075
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
N-(3,4-dihydro-2H-chromen-4-yl)-5-methoxypyrimidin-2-amine
CID 114600554
2-(3,4-dihydro-2H-chromen-4-ylamino)-N-hydroxypyrimidine-5-carboxamide
CID 175227622
4-N-(3,4-dihydro-2H-chromen-4-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80801156
4-(but-1-en-2-ylamino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 130441517
tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 118373031
2-N-(3,4-dihydro-2H-chromen-4-yl)-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 133383075
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 71237646

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118375399) is cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is C=C(N)c1cnc(N[C@@H]2CCOc3ccccc32)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is VOZWNXMKSYWNSE-RVKKMQEKSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(22)17-12-23-21(26-20(17)24-14-5-4-6-15(27)11-14)25-18-9-10-28-19-8-3-2-7-16(18)19/h2-3,7-8,12,14-15,18,27H,1,4-6,9-11,22H2,(H2,23,24,25,26)/t14-,15+,18-/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 381.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118375399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).