[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C20H20ClF3N6O2 — CID 175179977

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC(Nc1nc(Cl)nc2cc(C(=O)N3CCOCC3)[nH]c12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N6O2/c1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-16-14(28-19(21)29-17)9-15(27-16)18(31)30-2-4-32-5-3-30/h6-10,27H,2-5,25H2,1H3,(H,26,28,29)
InChIKeyVUCYTAWPMRBXME-UHFFFAOYSA-N
MW468.87 g/mol
LogP3.86
Rot. Bonds4

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 175179977) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID175179977
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC(Nc1nc(Cl)nc2cc(C(=O)N3CCOCC3)[nH]c12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N6O2/c1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-16-14(28-19(21)29-17)9-15(27-16)18(31)30-2-4-32-5-3-30/h6-10,27H,2-5,25H2,1H3,(H,26,28,29)
InChIKeyVUCYTAWPMRBXME-UHFFFAOYSA-N
XLogP3.86
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550469
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)methanone
CID 155687971
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550390
[2-chloro-4-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687310
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 155687153
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,4-dimethoxyphenyl)methanone
CID 155687467
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine
CID 155687643
2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone
CID 155688157
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)methanone
CID 155687675

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 175179977) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is CC(Nc1nc(Cl)nc2cc(C(=O)N3CCOCC3)[nH]c12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is VUCYTAWPMRBXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-16-14(28-19(21)29-17)9-15(27-16)18(31)30-2-4-32-5-3-30/h6-10,27H,2-5,25H2,1H3,(H,26,28,29).
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 468.87 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 175179977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).