[5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone

C21H22ClF3N6O2 — CID 71577980

IUPAC[5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N6O2/c1-3-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-30(17)2)19(32)31-4-6-33-7-5-31/h8-11H,3-7H2,1-2H3,(H2,26,27,28,29)
InChIKeyKJALKWHLNKGBRL-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.29
Rot. Bonds5

About [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone

[5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone (PubChem CID 71577980) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone
PubChem CID71577980
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC Name[5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N6O2/c1-3-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-30(17)2)19(32)31-4-6-33-7-5-31/h8-11H,3-7H2,1-2H3,(H2,26,27,28,29)
InChIKeyKJALKWHLNKGBRL-UHFFFAOYSA-N
XLogP4.29
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone (CID 71577980) is [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone is CCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F.
What is the InChIKey of [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is KJALKWHLNKGBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2/c1-3-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-30(17)2)19(32)31-4-6-33-7-5-31/h8-11H,3-7H2,1-2H3,(H2,26,27,28,29).
What are the key properties of [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone?
[5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 482.89 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71577980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).