[2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C21H24ClF2N5O2 — CID 155686885

IUPAC[2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H24ClF2N5O2/c1-13(14-4-3-5-15(10-14)21(2,23)24)25-18-16-11-29(12-17(16)26-19(22)27-18)20(30)28-6-8-31-9-7-28/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,25,26,27)/t13-/m1/s1
InChIKeyBTPCNQIXJIZZSI-CYBMUJFWSA-N
MW451.91 g/mol
LogP4.18
Rot. Bonds4

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

[2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686885) has the molecular formula C21H24ClF2N5O2 and a molecular weight of 451.91 g/mol. Its IUPAC name is [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155686885
Molecular FormulaC21H24ClF2N5O2
Molecular Weight451.91 g/mol
Exact Mass451.16
IUPAC Name[2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H24ClF2N5O2/c1-13(14-4-3-5-15(10-14)21(2,23)24)25-18-16-11-29(12-17(16)26-19(22)27-18)20(30)28-6-8-31-9-7-28/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,25,26,27)/t13-/m1/s1
InChIKeyBTPCNQIXJIZZSI-CYBMUJFWSA-N
XLogP4.18
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155686885) is [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(C)(F)F)c1.
What is the InChIKey of [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is BTPCNQIXJIZZSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24ClF2N5O2/c1-13(14-4-3-5-15(10-14)21(2,23)24)25-18-16-11-29(12-17(16)26-19(22)27-18)20(30)28-6-8-31-9-7-28/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 451.91 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).