[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol

C23H37ClN4O4 — CID 155260969

IUPAC[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCCOC(C#Cc1cnc(Cl)nc1NC1(CNC(O)OC(C)(C)C)CCCCC1)OCC
InChIInChI=1S/C23H37ClN4O4/c1-6-30-18(31-7-2)12-11-17-15-25-20(24)27-19(17)28-23(13-9-8-10-14-23)16-26-21(29)32-22(3,4)5/h15,18,21,26,29H,6-10,13-14,16H2,1-5H3,(H,25,27,28)
InChIKeyBOFDFAYQQHYYRN-UHFFFAOYSA-N
MW469.03 g/mol
LogP3.68
Rot. Bonds10

About [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol

[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 155260969) has the molecular formula C23H37ClN4O4 and a molecular weight of 469.03 g/mol. Its IUPAC name is [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID155260969
Molecular FormulaC23H37ClN4O4
Molecular Weight469.03 g/mol
Exact Mass468.25
IUPAC Name[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCCOC(C#Cc1cnc(Cl)nc1NC1(CNC(O)OC(C)(C)C)CCCCC1)OCC
InChIInChI=1S/C23H37ClN4O4/c1-6-30-18(31-7-2)12-11-17-15-25-20(24)27-19(17)28-23(13-9-8-10-14-23)16-26-21(29)32-22(3,4)5/h15,18,21,26,29H,6-10,13-14,16H2,1-5H3,(H,25,27,28)
InChIKeyBOFDFAYQQHYYRN-UHFFFAOYSA-N
XLogP3.68
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol (CID 155260969) is [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol is CCOC(C#Cc1cnc(Cl)nc1NC1(CNC(O)OC(C)(C)C)CCCCC1)OCC.
What is the InChIKey of [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is BOFDFAYQQHYYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4O4/c1-6-30-18(31-7-2)12-11-17-15-25-20(24)27-19(17)28-23(13-9-8-10-14-23)16-26-21(29)32-22(3,4)5/h15,18,21,26,29H,6-10,13-14,16H2,1-5H3,(H,25,27,28).
What are the key properties of [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 469.03 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 155260969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).