7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C30H33N5O3 — CID 175677527

IUPAC7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC3(CC3)[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C30H33N5O3/c1-29(2)36-24-25(37-29)30(14-15-30)38-28(24)35-17-22(20-8-6-5-7-9-20)23-26(31-18-32-27(23)35)33-21-12-10-19(11-13-21)16-34(3)4/h5-13,17-18,24-25,28H,14-16H2,1-4H3,(H,31,32,33)/t24-,25+,28-/m1/s1
InChIKeySDEQTSHRIVLCFL-CERRFVOPSA-N
MW511.63 g/mol
LogP5.49
Rot. Bonds6

About 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 175677527) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID175677527
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC3(CC3)[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C30H33N5O3/c1-29(2)36-24-25(37-29)30(14-15-30)38-28(24)35-17-22(20-8-6-5-7-9-20)23-26(31-18-32-27(23)35)33-21-12-10-19(11-13-21)16-34(3)4/h5-13,17-18,24-25,28H,14-16H2,1-4H3,(H,31,32,33)/t24-,25+,28-/m1/s1
InChIKeySDEQTSHRIVLCFL-CERRFVOPSA-N
XLogP5.49
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 175677527) is 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CN(C)Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC3(CC3)[C@H]3OC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SDEQTSHRIVLCFL-CERRFVOPSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-29(2)36-24-25(37-29)30(14-15-30)38-28(24)35-17-22(20-8-6-5-7-9-20)23-26(31-18-32-27(23)35)33-21-12-10-19(11-13-21)16-34(3)4/h5-13,17-18,24-25,28H,14-16H2,1-4H3,(H,31,32,33)/t24-,25+,28-/m1/s1.
What are the key properties of 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 511.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6R,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]-N-[4-[(dimethylamino)methyl]phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175677527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).