(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol

C24H28ClFN4O2 — CID 168948300

IUPAC(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)C1=Nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc2C12CCCC2
InChIInChI=1S/C24H28ClFN4O2/c1-13(2)22-24(6-3-4-7-24)15-9-14(10-17(26)21(15)29-22)20-16(25)11-27-23(30-20)28-18-5-8-32-12-19(18)31/h9-11,13,18-19,31H,3-8,12H2,1-2H3,(H,27,28,30)/t18-,19-/m1/s1
InChIKeyJHERMDHONIUESV-RTBURBONSA-N
MW458.97 g/mol
LogP5.05
Rot. Bonds4

About (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 168948300) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID168948300
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)C1=Nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc2C12CCCC2
InChIInChI=1S/C24H28ClFN4O2/c1-13(2)22-24(6-3-4-7-24)15-9-14(10-17(26)21(15)29-22)20-16(25)11-27-23(30-20)28-18-5-8-32-12-19(18)31/h9-11,13,18-19,31H,3-8,12H2,1-2H3,(H,27,28,30)/t18-,19-/m1/s1
InChIKeyJHERMDHONIUESV-RTBURBONSA-N
XLogP5.05
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Related Compounds

(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-yl-2H-pyridin-2-ol
CID 171660852
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-fluoro-2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132897
(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 171660695
(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175991294
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956233

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol (CID 168948300) is (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol is CC(C)C1=Nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc2C12CCCC2.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is JHERMDHONIUESV-RTBURBONSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c1-13(2)22-24(6-3-4-7-24)15-9-14(10-17(26)21(15)29-22)20-16(25)11-27-23(30-20)28-18-5-8-32-12-19(18)31/h9-11,13,18-19,31H,3-8,12H2,1-2H3,(H,27,28,30)/t18-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 458.97 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 168948300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).