cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol

C32H38Cl2N8O4 — CID 67010545

IUPACcis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(NC[C@@H]2CCC[C@@H]2O)n1.Nc1ncc(Oc2ccc(Cl)cc2)c(NC[C@H]2CC[C@@H](O)C2)n1
InChIInChI=1S/2C16H19ClN4O2/c17-11-2-5-13(6-3-11)23-14-9-20-16(18)21-15(14)19-8-10-1-4-12(22)7-10;17-11-4-6-12(7-5-11)23-14-9-20-16(18)21-15(14)19-8-10-2-1-3-13(10)22/h2-3,5-6,9-10,12,22H,1,4,7-8H2,(H3,18,19,20,21);4-7,9-10,13,22H,1-3,8H2,(H3,18,19,20,21)/t10-,12+;10-,13-/m00/s1
InChIKeySIIOYAZIIMKIQB-VKCGRIBASA-N
MW669.61 g/mol
LogP6.15
Rot. Bonds10

About cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol

cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol (PubChem CID 67010545) has the molecular formula C32H38Cl2N8O4 and a molecular weight of 669.61 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
PubChem CID67010545
Molecular FormulaC32H38Cl2N8O4
Molecular Weight669.61 g/mol
Exact Mass668.24
IUPAC Namecis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(NC[C@@H]2CCC[C@@H]2O)n1.Nc1ncc(Oc2ccc(Cl)cc2)c(NC[C@H]2CC[C@@H](O)C2)n1
InChIInChI=1S/2C16H19ClN4O2/c17-11-2-5-13(6-3-11)23-14-9-20-16(18)21-15(14)19-8-10-1-4-12(22)7-10;17-11-4-6-12(7-5-11)23-14-9-20-16(18)21-15(14)19-8-10-2-1-3-13(10)22/h2-3,5-6,9-10,12,22H,1,4,7-8H2,(H3,18,19,20,21);4-7,9-10,13,22H,1-3,8H2,(H3,18,19,20,21)/t10-,12+;10-,13-/m00/s1
InChIKeySIIOYAZIIMKIQB-VKCGRIBASA-N
XLogP6.15
TPSA186.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500669.61
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol with MolForge

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Related Compounds

trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 67011315
trans-(1R,2R)-2-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 67010791
2-[(1S,2R)-2-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 57008435
2-[(1S,3R)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 57228343
2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol
CID 70099631
5-chloro-4-N-(cyclobutylmethyl)pyrimidine-2,4-diamine
CID 80783168
3-[[(5-amino-2-chloropyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 106119588
3-[[(2-aminopyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 106137892
3-[[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138335
2-[[(2-aminopyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 80856454
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
2-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]-methylamino]cyclobutan-1-ol
CID 69353192

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol (CID 67010545) is cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol is Nc1ncc(Oc2ccc(Cl)cc2)c(NC[C@@H]2CCC[C@@H]2O)n1.Nc1ncc(Oc2ccc(Cl)cc2)c(NC[C@H]2CC[C@@H](O)C2)n1.
What is the InChIKey of cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
The InChIKey is SIIOYAZIIMKIQB-VKCGRIBASA-N. The full InChI is InChI=1S/2C16H19ClN4O2/c17-11-2-5-13(6-3-11)23-14-9-20-16(18)21-15(14)19-8-10-1-4-12(22)7-10;17-11-4-6-12(7-5-11)23-14-9-20-16(18)21-15(14)19-8-10-2-1-3-13(10)22/h2-3,5-6,9-10,12,22H,1,4,7-8H2,(H3,18,19,20,21);4-7,9-10,13,22H,1-3,8H2,(H3,18,19,20,21)/t10-,12+;10-,13-/m00/s1.
What are the key properties of cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol has a molecular weight of 669.61 g/mol, XLogP of 6.15, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol;trans-(1S,2S)-2-[[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 67010545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).