5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C20H25F2N7O — CID 118444272

IUPAC5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCC(F)(F)C1)CC2
InChIInChI=1S/C20H25F2N7O/c1-12-11-30-7-6-28(12)19-26-16(13-9-24-18(23)25-10-13)15-3-5-29(17(15)27-19)14-2-4-20(21,22)8-14/h9-10,12,14H,2-8,11H2,1H3,(H2,23,24,25)/t12-,14+/m0/s1
InChIKeyYMEOFCCPGXRNDQ-GXTWGEPZSA-N
MW417.46 g/mol
LogP2.29
Rot. Bonds3

About 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118444272) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118444272
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCC(F)(F)C1)CC2
InChIInChI=1S/C20H25F2N7O/c1-12-11-30-7-6-28(12)19-26-16(13-9-24-18(23)25-10-13)15-3-5-29(17(15)27-19)14-2-4-20(21,22)8-14/h9-10,12,14H,2-8,11H2,1H3,(H2,23,24,25)/t12-,14+/m0/s1
InChIKeyYMEOFCCPGXRNDQ-GXTWGEPZSA-N
XLogP2.29
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118444272) is 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCC(F)(F)C1)CC2.
What is the InChIKey of 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is YMEOFCCPGXRNDQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-12-11-30-7-6-28(12)19-26-16(13-9-24-18(23)25-10-13)15-3-5-29(17(15)27-19)14-2-4-20(21,22)8-14/h9-10,12,14H,2-8,11H2,1H3,(H2,23,24,25)/t12-,14+/m0/s1.
What are the key properties of 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 417.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(1R)-3,3-difluorocyclopentyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118444272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).