3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol

C20H25N5O4 — CID 59743549

IUPAC3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol
SMILESOCC(O)COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H25N5O4/c26-11-15(28)12-29-18-3-1-2-17-16(18)10-22-25(17)19-8-9-21-20(24-19)23-13-4-6-14(27)7-5-13/h1-3,8-10,13-15,26-28H,4-7,11-12H2,(H,21,23,24)
InChIKeyATAFJTOBINKREW-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.26
Rot. Bonds7

About 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol

3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol (PubChem CID 59743549) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol
PubChem CID59743549
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol
SMILESOCC(O)COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H25N5O4/c26-11-15(28)12-29-18-3-1-2-17-16(18)10-22-25(17)19-8-9-21-20(24-19)23-13-4-6-14(27)7-5-13/h1-3,8-10,13-15,26-28H,4-7,11-12H2,(H,21,23,24)
InChIKeyATAFJTOBINKREW-UHFFFAOYSA-N
XLogP1.26
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol (CID 59743549) is 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol is OCC(O)COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol?
The InChIKey is ATAFJTOBINKREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c26-11-15(28)12-29-18-3-1-2-17-16(18)10-22-25(17)19-8-9-21-20(24-19)23-13-4-6-14(27)7-5-13/h1-3,8-10,13-15,26-28H,4-7,11-12H2,(H,21,23,24).
What are the key properties of 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol?
3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol has a molecular weight of 399.45 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol is sourced from PubChem (CID 59743549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).