(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine

C22H24F2N4O3 — CID 122482625

IUPAC(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine
SMILESCN[C@H](c1ccc(F)c(F)c1)[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H24F2N4O3/c1-11-13-7-8-28(20(13)27-10-26-11)21-19-18(30-22(2,3)31-19)17(29-21)16(25-4)12-5-6-14(23)15(24)9-12/h5-10,16-19,21,25H,1-4H3/t16-,17-,18-,19-,21-/m1/s1
InChIKeyKBRCRIWHUWOEMS-DRJBRKBZSA-N
MW430.46 g/mol
LogP3.40
Rot. Bonds4

About (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine

(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine (PubChem CID 122482625) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine
PubChem CID122482625
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine
SMILESCN[C@H](c1ccc(F)c(F)c1)[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H24F2N4O3/c1-11-13-7-8-28(20(13)27-10-26-11)21-19-18(30-22(2,3)31-19)17(29-21)16(25-4)12-5-6-14(23)15(24)9-12/h5-10,16-19,21,25H,1-4H3/t16-,17-,18-,19-,21-/m1/s1
InChIKeyKBRCRIWHUWOEMS-DRJBRKBZSA-N
XLogP3.40
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine?
The IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine (CID 122482625) is (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine.
What is the SMILES notation for (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine?
The canonical SMILES for (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine is CN[C@H](c1ccc(F)c(F)c1)[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine?
The InChIKey is KBRCRIWHUWOEMS-DRJBRKBZSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-11-13-7-8-28(20(13)27-10-26-11)21-19-18(30-22(2,3)31-19)17(29-21)16(25-4)12-5-6-14(23)15(24)9-12/h5-10,16-19,21,25H,1-4H3/t16-,17-,18-,19-,21-/m1/s1.
What are the key properties of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine?
(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine has a molecular weight of 430.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-difluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 122482625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).