6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

C22H19N9 — CID 170069199

IUPAC6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC#Cc1c(N)nc(N)nc1N[C@@H](C)c1cn2nc(C)c(C#N)c2nc1-c1ccccc1
InChIInChI=1S/C22H19N9/c1-4-15-19(24)28-22(25)29-20(15)26-12(2)17-11-31-21(16(10-23)13(3)30-31)27-18(17)14-8-6-5-7-9-14/h1,5-9,11-12H,2-3H3,(H5,24,25,26,28,29)/t12-/m0/s1
InChIKeyBHAUVEQAUHYKQX-LBPRGKRZSA-N
MW409.46 g/mol
LogP2.69
Rot. Bonds4

About 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 170069199) has the molecular formula C22H19N9 and a molecular weight of 409.46 g/mol. Its IUPAC name is 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID170069199
Molecular FormulaC22H19N9
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC#Cc1c(N)nc(N)nc1N[C@@H](C)c1cn2nc(C)c(C#N)c2nc1-c1ccccc1
InChIInChI=1S/C22H19N9/c1-4-15-19(24)28-22(25)29-20(15)26-12(2)17-11-31-21(16(10-23)13(3)30-31)27-18(17)14-8-6-5-7-9-14/h1,5-9,11-12H,2-3H3,(H5,24,25,26,28,29)/t12-/m0/s1
InChIKeyBHAUVEQAUHYKQX-LBPRGKRZSA-N
XLogP2.69
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 170069199) is 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is C#Cc1c(N)nc(N)nc1N[C@@H](C)c1cn2nc(C)c(C#N)c2nc1-c1ccccc1.
What is the InChIKey of 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BHAUVEQAUHYKQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19N9/c1-4-15-19(24)28-22(25)29-20(15)26-12(2)17-11-31-21(16(10-23)13(3)30-31)27-18(17)14-8-6-5-7-9-14/h1,5-9,11-12H,2-3H3,(H5,24,25,26,28,29)/t12-/m0/s1.
What are the key properties of 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 409.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 170069199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).