trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol

C19H31N5O2 — CID 118375350

IUPACtrans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESC=C(N)c1cnc(NC2CCC(OCC)CC2)nc1N[C@H]1CCC[C@@H]1O
InChIInChI=1S/C19H31N5O2/c1-3-26-14-9-7-13(8-10-14)22-19-21-11-15(12(2)20)18(24-19)23-16-5-4-6-17(16)25/h11,13-14,16-17,25H,2-10,20H2,1H3,(H2,21,22,23,24)/t13?,14?,16-,17-/m0/s1
InChIKeyIHXWLINTOSGXLF-LCSXWQTCSA-N
MW361.49 g/mol
LogP2.49
Rot. Bonds7

About trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol

trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 118375350) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID118375350
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nametrans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESC=C(N)c1cnc(NC2CCC(OCC)CC2)nc1N[C@H]1CCC[C@@H]1O
InChIInChI=1S/C19H31N5O2/c1-3-26-14-9-7-13(8-10-14)22-19-21-11-15(12(2)20)18(24-19)23-16-5-4-6-17(16)25/h11,13-14,16-17,25H,2-10,20H2,1H3,(H2,21,22,23,24)/t13?,14?,16-,17-/m0/s1
InChIKeyIHXWLINTOSGXLF-LCSXWQTCSA-N
XLogP2.49
TPSA105.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 118375350) is trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol is C=C(N)c1cnc(NC2CCC(OCC)CC2)nc1N[C@H]1CCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is IHXWLINTOSGXLF-LCSXWQTCSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-3-26-14-9-7-13(8-10-14)22-19-21-11-15(12(2)20)18(24-19)23-16-5-4-6-17(16)25/h11,13-14,16-17,25H,2-10,20H2,1H3,(H2,21,22,23,24)/t13?,14?,16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 361.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-(1-aminoethenyl)-2-[(4-ethoxycyclohexyl)amino]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 118375350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).