7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen

C28H35F3N6O2 — CID 145263793

IUPAC7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC(F)(F)F)nc3c2)C2OC(C)(C)O[C@H]21.[H][H].[H][H]
InChIInChI=1S/C28H31F3N6O2.2H2/c1-27(2)38-23-18(13-21(24(23)39-27)37-11-10-19-25(32-3)34-15-35-26(19)37)7-5-16-4-6-17-8-9-22(36-20(17)12-16)33-14-28(29,30)31;;/h4,6,8-12,15,18,21,23-24H,5,7,13-14H2,1-3H3,(H,33,36)(H,32,34,35);2*1H/t18-,21+,23?,24-;;/m0../s1
InChIKeyRCNGXMQTFGUODV-BQHRQBIYSA-N
MW544.62 g/mol
LogP6.20
Rot. Bonds7

About 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen

7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen (PubChem CID 145263793) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen
PubChem CID145263793
Molecular FormulaC28H35F3N6O2
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC Name7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC(F)(F)F)nc3c2)C2OC(C)(C)O[C@H]21.[H][H].[H][H]
InChIInChI=1S/C28H31F3N6O2.2H2/c1-27(2)38-23-18(13-21(24(23)39-27)37-11-10-19-25(32-3)34-15-35-26(19)37)7-5-16-4-6-17-8-9-22(36-20(17)12-16)33-14-28(29,30)31;;/h4,6,8-12,15,18,21,23-24H,5,7,13-14H2,1-3H3,(H,33,36)(H,32,34,35);2*1H/t18-,21+,23?,24-;;/m0../s1
InChIKeyRCNGXMQTFGUODV-BQHRQBIYSA-N
XLogP6.20
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen?
The IUPAC name of 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen (CID 145263793) is 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen.
What is the SMILES notation for 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen?
The canonical SMILES for 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC(F)(F)F)nc3c2)C2OC(C)(C)O[C@H]21.[H][H].[H][H].
What is the InChIKey of 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen?
The InChIKey is RCNGXMQTFGUODV-BQHRQBIYSA-N. The full InChI is InChI=1S/C28H31F3N6O2.2H2/c1-27(2)38-23-18(13-21(24(23)39-27)37-11-10-19-25(32-3)34-15-35-26(19)37)7-5-16-4-6-17-8-9-22(36-20(17)12-16)33-14-28(29,30)31;;/h4,6,8-12,15,18,21,23-24H,5,7,13-14H2,1-3H3,(H,33,36)(H,32,34,35);2*1H/t18-,21+,23?,24-;;/m0../s1.
What are the key properties of 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen?
7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen has a molecular weight of 544.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen is sourced from PubChem (CID 145263793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).