(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C19H21F3N8O2 — CID 58964333

IUPAC(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCOCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N8O2/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-2-4-32-5-3-30)12-8-24-16-13(12)7-23-10-26-16/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29)/t11-/m0/s1
InChIKeyDIKHMHGXAVUQDI-NSHDSACASA-N
MW450.43 g/mol
LogP1.73
Rot. Bonds6

About (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58964333) has the molecular formula C19H21F3N8O2 and a molecular weight of 450.43 g/mol. Its IUPAC name is (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58964333
Molecular FormulaC19H21F3N8O2
Molecular Weight450.43 g/mol
Exact Mass450.17
IUPAC Name(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCOCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N8O2/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-2-4-32-5-3-30)12-8-24-16-13(12)7-23-10-26-16/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29)/t11-/m0/s1
InChIKeyDIKHMHGXAVUQDI-NSHDSACASA-N
XLogP1.73
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58964333) is (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCOCC2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is DIKHMHGXAVUQDI-NSHDSACASA-N. The full InChI is InChI=1S/C19H21F3N8O2/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-2-4-32-5-3-30)12-8-24-16-13(12)7-23-10-26-16/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 450.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58964333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).