8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine

C44H35F6N15O — CID 167078660

About 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine

8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine (PubChem CID 167078660) has the molecular formula C44H35F6N15O and a molecular weight of 903.86 g/mol. Its IUPAC name is 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine.

Molecular Properties

• Compound Name: 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine
• PubChem CID: 167078660
• Molecular Formula: C44H35F6N15O
• Molecular Weight: 903.86 g/mol
• Exact Mass: 903.31
• IUPAC Name: 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine
• SMILES: FC(F)(F)c1c[nH]c2ncnc(N[C@H](Cc3nc(N[C@@H]4CC(c5nc(NCc6cncnc6)c6[nH]c(C7CC7)nc6n5)Oc5ccccc54)c4c(C(F)(F)F)c[nH]c4n3)c3ccccc3)c12
• InChI: InChI=1S/C44H35F6N15O/c45-43(46,47)25-17-54-37-32(25)39(57-20-56-37)58-27(22-6-2-1-3-7-22)13-31-60-38-33(26(18-55-38)44(48,49)50)40(61-31)59-28-12-30(66-29-9-5-4-8-24(28)29)36-64-41(53-16-21-14-51-19-52-15-21)34-42(65-36)63-35(62-34)23-10-11-23/h1-9,14-15,17-20,23,27-28,30H,10-13,16H2,(H2,54,56,57,58)(H2,55,59,60,61)(H2,53,62,63,64,65)/t27-,28-,30?/m1/s1
• InChIKey: ZVCONBKZWNXQEW-QWKOWPTQSA-N
• XLogP: 9.29
• TPSA: 208.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.86
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine?

The IUPAC name of 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine (CID 167078660) is 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine.

What is the SMILES notation for 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine?

The canonical SMILES for 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine is FC(F)(F)c1c[nH]c2ncnc(N[C@H](Cc3nc(N[C@@H]4CC(c5nc(NCc6cncnc6)c6[nH]c(C7CC7)nc6n5)Oc5ccccc54)c4c(C(F)(F)F)c[nH]c4n3)c3ccccc3)c12.

What is the InChIKey of 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine?

The InChIKey is ZVCONBKZWNXQEW-QWKOWPTQSA-N. The full InChI is InChI=1S/C44H35F6N15O/c45-43(46,47)25-17-54-37-32(25)39(57-20-56-37)58-27(22-6-2-1-3-7-22)13-31-60-38-33(26(18-55-38)44(48,49)50)40(61-31)59-28-12-30(66-29-9-5-4-8-24(28)29)36-64-41(53-16-21-14-51-19-52-15-21)34-42(65-36)63-35(62-34)23-10-11-23/h1-9,14-15,17-20,23,27-28,30H,10-13,16H2,(H2,54,56,57,58)(H2,55,59,60,61)(H2,53,62,63,64,65)/t27-,28-,30?/m1/s1.

What are the key properties of 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine?

8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine has a molecular weight of 903.86 g/mol, XLogP of 9.29, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-2-[(4R)-4-[[2-[(2R)-2-phenyl-2-[[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-2-yl]-N-(pyrimidin-5-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 167078660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).