(2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol

C26H23FN6O3 — CID 89487399

IUPAC(2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol
SMILESOC[C@H](O)COc1cnc(-c2nn(Cc3ccccc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/m0/s1
InChIKeyCEZYPMPGLWJWNA-IBGZPJMESA-N
MW486.51 g/mol
LogP3.55
Rot. Bonds9

About (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol

(2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol (PubChem CID 89487399) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol
PubChem CID89487399
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name(2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol
SMILESOC[C@H](O)COc1cnc(-c2nn(Cc3ccccc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/m0/s1
InChIKeyCEZYPMPGLWJWNA-IBGZPJMESA-N
XLogP3.55
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol?
The IUPAC name of (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol (CID 89487399) is (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol?
The canonical SMILES for (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol is OC[C@H](O)COc1cnc(-c2nn(Cc3ccccc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol?
The InChIKey is CEZYPMPGLWJWNA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23FN6O3/c27-21-7-3-1-5-17(21)14-33-22-8-4-2-6-20(22)24(32-33)26-29-13-23(36-16-19(35)15-34)25(31-26)30-18-9-11-28-12-10-18/h1-13,19,34-35H,14-16H2,(H,28,29,30,31)/t19-/m0/s1.
What are the key properties of (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol?
(2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol has a molecular weight of 486.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropane-1,2-diol is sourced from PubChem (CID 89487399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).