N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide

C20H26BrN7O2 — CID 58830528

IUPACN-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
SMILESC[C@H](CO)Nc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C20H26BrN7O2/c1-13(12-29)24-17-8-18(28-20(26-17)16(21)10-23-28)22-9-14-4-6-15(7-5-14)25-19(30)11-27(2)3/h4-8,10,13,22,29H,9,11-12H2,1-3H3,(H,24,26)(H,25,30)/t13-/m1/s1
InChIKeyPAKBBIAIKALQGW-CYBMUJFWSA-N
MW476.38 g/mol
LogP2.40
Rot. Bonds9

About N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide

N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide (PubChem CID 58830528) has the molecular formula C20H26BrN7O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
PubChem CID58830528
Molecular FormulaC20H26BrN7O2
Molecular Weight476.38 g/mol
Exact Mass475.13
IUPAC NameN-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
SMILESC[C@H](CO)Nc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C20H26BrN7O2/c1-13(12-29)24-17-8-18(28-20(26-17)16(21)10-23-28)22-9-14-4-6-15(7-5-14)25-19(30)11-27(2)3/h4-8,10,13,22,29H,9,11-12H2,1-3H3,(H,24,26)(H,25,30)/t13-/m1/s1
InChIKeyPAKBBIAIKALQGW-CYBMUJFWSA-N
XLogP2.40
TPSA106.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide (CID 58830528) is N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide is C[C@H](CO)Nc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1.
What is the InChIKey of N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
The InChIKey is PAKBBIAIKALQGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26BrN7O2/c1-13(12-29)24-17-8-18(28-20(26-17)16(21)10-23-28)22-9-14-4-6-15(7-5-14)25-19(30)11-27(2)3/h4-8,10,13,22,29H,9,11-12H2,1-3H3,(H,24,26)(H,25,30)/t13-/m1/s1.
What are the key properties of N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide has a molecular weight of 476.38 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 58830528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).