(3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol

C20H24ClFN6O2 — CID 146232409

IUPAC(3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
SMILESCn1nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc2c1C(C)(C)N
InChIInChI=1S/C20H24ClFN6O2/c1-20(2,23)18-11-6-10(7-13(22)17(11)27-28(18)3)16-12(21)8-24-19(26-16)25-14-4-5-30-9-15(14)29/h6-8,14-15,29H,4-5,9,23H2,1-3H3,(H,24,25,26)/t14-,15-/m1/s1
InChIKeyGMIJWONFGCBOTB-HUUCEWRRSA-N
MW434.90 g/mol
LogP2.58
Rot. Bonds4

About (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 146232409) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
PubChem CID146232409
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name(3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
SMILESCn1nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc2c1C(C)(C)N
InChIInChI=1S/C20H24ClFN6O2/c1-20(2,23)18-11-6-10(7-13(22)17(11)27-28(18)3)16-12(21)8-24-19(26-16)25-14-4-5-30-9-15(14)29/h6-8,14-15,29H,4-5,9,23H2,1-3H3,(H,24,25,26)/t14-,15-/m1/s1
InChIKeyGMIJWONFGCBOTB-HUUCEWRRSA-N
XLogP2.58
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol (CID 146232409) is (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol is Cn1nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc2c1C(C)(C)N.
What is the InChIKey of (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is GMIJWONFGCBOTB-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-20(2,23)18-11-6-10(7-13(22)17(11)27-28(18)3)16-12(21)8-24-19(26-16)25-14-4-5-30-9-15(14)29/h6-8,14-15,29H,4-5,9,23H2,1-3H3,(H,24,25,26)/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 434.90 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[3-(2-aminopropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 146232409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).