(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

C19H21Cl2N7O — CID 26249351

IUPAC(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C19H21Cl2N7O/c1-12(19(29)25-16-4-3-13(20)9-15(16)21)27-5-7-28(8-6-27)18-14-10-24-26(2)17(14)22-11-23-18/h3-4,9-12H,5-8H2,1-2H3,(H,25,29)/t12-/m0/s1
InChIKeyJPFHKZOOJLZGIF-LBPRGKRZSA-N
MW434.33 g/mol
LogP2.82
Rot. Bonds4

About (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide (PubChem CID 26249351) has the molecular formula C19H21Cl2N7O and a molecular weight of 434.33 g/mol. Its IUPAC name is (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
PubChem CID26249351
Molecular FormulaC19H21Cl2N7O
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Name(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C19H21Cl2N7O/c1-12(19(29)25-16-4-3-13(20)9-15(16)21)27-5-7-28(8-6-27)18-14-10-24-26(2)17(14)22-11-23-18/h3-4,9-12H,5-8H2,1-2H3,(H,25,29)/t12-/m0/s1
InChIKeyJPFHKZOOJLZGIF-LBPRGKRZSA-N
XLogP2.82
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide (CID 26249351) is (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1.
What is the InChIKey of (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
The InChIKey is JPFHKZOOJLZGIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21Cl2N7O/c1-12(19(29)25-16-4-3-13(20)9-15(16)21)27-5-7-28(8-6-27)18-14-10-24-26(2)17(14)22-11-23-18/h3-4,9-12H,5-8H2,1-2H3,(H,25,29)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide has a molecular weight of 434.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 26249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).