5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C47H52BrN17 — CID 58853459

IUPAC5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CC[C@@H](c5cc(-c6cnn7c(N)cc([C@@H]8CC[C@H](c9cc(-c%10cnn%11c(N)cc([C@@H]%12CC[C@@H](N)C%12)nc%10%11)cn9C)C8)nc67)cn5C)C4)nc23)cn1
InChIInChI=1S/C47H52BrN17/c1-60-21-29(34-19-55-64-41(51)16-37(58-46(34)64)25-8-9-32(49)12-25)13-38(60)26-5-4-24(10-26)36-15-40(50)63-45(57-36)33(18-54-63)30-14-39(61(2)22-30)27-6-7-28(11-27)43-42(48)44(52)65-47(59-43)35(20-56-65)31-17-53-62(3)23-31/h13-28,32H,4-12,49-52H2,1-3H3/t24-,25-,26+,27-,28-,32-/m1/s1
InChIKeyKNYBGDYPTIQFKA-FNRWTGESSA-N
MW934.96 g/mol
LogP7.43
Rot. Bonds8

About 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58853459) has the molecular formula C47H52BrN17 and a molecular weight of 934.96 g/mol. Its IUPAC name is 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58853459
Molecular FormulaC47H52BrN17
Molecular Weight934.96 g/mol
Exact Mass933.38
IUPAC Name5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CC[C@@H](c5cc(-c6cnn7c(N)cc([C@@H]8CC[C@H](c9cc(-c%10cnn%11c(N)cc([C@@H]%12CC[C@@H](N)C%12)nc%10%11)cn9C)C8)nc67)cn5C)C4)nc23)cn1
InChIInChI=1S/C47H52BrN17/c1-60-21-29(34-19-55-64-41(51)16-37(58-46(34)64)25-8-9-32(49)12-25)13-38(60)26-5-4-24(10-26)36-15-40(50)63-45(57-36)33(18-54-63)30-14-39(61(2)22-30)27-6-7-28(11-27)43-42(48)44(52)65-47(59-43)35(20-56-65)31-17-53-62(3)23-31/h13-28,32H,4-12,49-52H2,1-3H3/t24-,25-,26+,27-,28-,32-/m1/s1
InChIKeyKNYBGDYPTIQFKA-FNRWTGESSA-N
XLogP7.43
TPSA222.33 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.96
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 58853459) is 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CC[C@@H](c5cc(-c6cnn7c(N)cc([C@@H]8CC[C@H](c9cc(-c%10cnn%11c(N)cc([C@@H]%12CC[C@@H](N)C%12)nc%10%11)cn9C)C8)nc67)cn5C)C4)nc23)cn1.
What is the InChIKey of 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KNYBGDYPTIQFKA-FNRWTGESSA-N. The full InChI is InChI=1S/C47H52BrN17/c1-60-21-29(34-19-55-64-41(51)16-37(58-46(34)64)25-8-9-32(49)12-25)13-38(60)26-5-4-24(10-26)36-15-40(50)63-45(57-36)33(18-54-63)30-14-39(61(2)22-30)27-6-7-28(11-27)43-42(48)44(52)65-47(59-43)35(20-56-65)31-17-53-62(3)23-31/h13-28,32H,4-12,49-52H2,1-3H3/t24-,25-,26+,27-,28-,32-/m1/s1.
What are the key properties of 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 934.96 g/mol, XLogP of 7.43, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-3-[4-[7-amino-5-[(1R,3S)-3-[4-[7-amino-5-[(1R,3R)-3-aminocyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methylpyrrol-2-yl]cyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58853459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).