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

C19H22F3N8O2+ — CID 123392276

IUPAC(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)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)/p+1/t11-/m0/s1
InChIKeyDIKHMHGXAVUQDI-NSHDSACASA-O
MW451.43 g/mol
LogP1.15
Rot. Bonds6

About (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123392276) has the molecular formula C19H22F3N8O2+ and a molecular weight of 451.43 g/mol. Its IUPAC name is (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID123392276
Molecular FormulaC19H22F3N8O2+
Molecular Weight451.43 g/mol
Exact Mass451.18
IUPAC Name(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)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)/p+1/t11-/m0/s1
InChIKeyDIKHMHGXAVUQDI-NSHDSACASA-O
XLogP1.15
TPSA122.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

VX 509
CID 59422203
Bay-707
CID 129012086
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
US10399987, Example 20
CID 126537451
2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155521427
1-[4-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164620868
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-4-ylurea
CID 44600955
1-{4-[7-(2-{[2-(Dimethylamino)ethyl]amino}ethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601448
4-Piperidinecarboxamide, 4-amino-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-n-[[4-(trifluoromethyl)phenyl]methyl]-
CID 45141815
4-Amino-N-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 123392276) is (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-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-3-ium-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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is DIKHMHGXAVUQDI-NSHDSACASA-O. 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)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 451.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123392276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).