(2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol

C42H54N12O3 — CID 144905193

IUPAC(2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3[C@@H](O)CCN3c3ccccc3CNc3cc(NC[C@H]4NC[C@H](O)[C@@H]4O)nc4c(C(C)C)cnn34)nc12
InChIInChI=1S/C42H54N12O3/c1-25(2)29-21-49-54-39(16-36(50-41(29)54)44-22-31-40(57)35(56)24-43-31)47-19-28-12-8-9-13-32(28)52-15-14-34(55)33(52)23-45-37-17-38(46-18-27-10-6-5-7-11-27)53-42(51-37)30(20-48-53)26(3)4/h5-13,16-17,20-21,25-26,31,33-35,40,43,46-47,55-57H,14-15,18-19,22-24H2,1-4H3,(H,44,50)(H,45,51)/t31-,33-,34+,35+,40-/m1/s1
InChIKeyGIZBCENJIAHZMW-DLMIUVLMSA-N
MW774.98 g/mol
LogP4.40
Rot. Bonds15

About (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol (PubChem CID 144905193) has the molecular formula C42H54N12O3 and a molecular weight of 774.98 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol
PubChem CID144905193
Molecular FormulaC42H54N12O3
Molecular Weight774.98 g/mol
Exact Mass774.44
IUPAC Name(2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3[C@@H](O)CCN3c3ccccc3CNc3cc(NC[C@H]4NC[C@H](O)[C@@H]4O)nc4c(C(C)C)cnn34)nc12
InChIInChI=1S/C42H54N12O3/c1-25(2)29-21-49-54-39(16-36(50-41(29)54)44-22-31-40(57)35(56)24-43-31)47-19-28-12-8-9-13-32(28)52-15-14-34(55)33(52)23-45-37-17-38(46-18-27-10-6-5-7-11-27)53-42(51-37)30(20-48-53)26(3)4/h5-13,16-17,20-21,25-26,31,33-35,40,43,46-47,55-57H,14-15,18-19,22-24H2,1-4H3,(H,44,50)(H,45,51)/t31-,33-,34+,35+,40-/m1/s1
InChIKeyGIZBCENJIAHZMW-DLMIUVLMSA-N
XLogP4.40
TPSA184.46 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 54.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol (CID 144905193) is (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3[C@@H](O)CCN3c3ccccc3CNc3cc(NC[C@H]4NC[C@H](O)[C@@H]4O)nc4c(C(C)C)cnn34)nc12.
What is the InChIKey of (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol?
The InChIKey is GIZBCENJIAHZMW-DLMIUVLMSA-N. The full InChI is InChI=1S/C42H54N12O3/c1-25(2)29-21-49-54-39(16-36(50-41(29)54)44-22-31-40(57)35(56)24-43-31)47-19-28-12-8-9-13-32(28)52-15-14-34(55)33(52)23-45-37-17-38(46-18-27-10-6-5-7-11-27)53-42(51-37)30(20-48-53)26(3)4/h5-13,16-17,20-21,25-26,31,33-35,40,43,46-47,55-57H,14-15,18-19,22-24H2,1-4H3,(H,44,50)(H,45,51)/t31-,33-,34+,35+,40-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol has a molecular weight of 774.98 g/mol, XLogP of 4.40, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[[[7-[[2-[(2R,3S)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 144905193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).