[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C20H22ClF3N6O2 — CID 155686587

IUPAC[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](/N=C1\NC(Cl)=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N6O2/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/h6-10,14,16,27H,2-5,25H2,1H3,(H,26,28,29)/t10-,14?,16?/m1/s1
InChIKeyWXLYVKULOMVPNB-BVDFTEHZSA-N
MW470.88 g/mol
LogP2.03
Rot. Bonds3

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686587) has the molecular formula C20H22ClF3N6O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155686587
Molecular FormulaC20H22ClF3N6O2
Molecular Weight470.88 g/mol
Exact Mass470.14
IUPAC Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](/N=C1\NC(Cl)=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N6O2/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/h6-10,14,16,27H,2-5,25H2,1H3,(H,26,28,29)/t10-,14?,16?/m1/s1
InChIKeyWXLYVKULOMVPNB-BVDFTEHZSA-N
XLogP2.03
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155686587) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](/N=C1\NC(Cl)=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is WXLYVKULOMVPNB-BVDFTEHZSA-N. The full InChI is InChI=1S/C20H22ClF3N6O2/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/h6-10,14,16,27H,2-5,25H2,1H3,(H,26,28,29)/t10-,14?,16?/m1/s1.
What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 470.88 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).