N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride

C23H29ClN10O — CID 57414126

IUPACN-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride
SMILESCl.NCC(Nc1nccc(-c2[nH]nc3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1
InChIInChI=1S/C23H28N10O.ClH/c24-14-19(16-4-2-1-3-5-16)29-23-25-7-6-18(28-23)20-17-15-27-22(30-21(17)32-31-20)26-8-9-33-10-12-34-13-11-33;/h1-7,15,19H,8-14,24H2,(H,25,28,29)(H2,26,27,30,31,32);1H
InChIKeyRKPDJCDQIFIYFH-UHFFFAOYSA-N
MW497.01 g/mol
LogP2.09
Rot. Bonds9

About N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride

N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride (PubChem CID 57414126) has the molecular formula C23H29ClN10O and a molecular weight of 497.01 g/mol. Its IUPAC name is N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride
PubChem CID57414126
Molecular FormulaC23H29ClN10O
Molecular Weight497.01 g/mol
Exact Mass496.22
IUPAC NameN-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride
SMILESCl.NCC(Nc1nccc(-c2[nH]nc3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1
InChIInChI=1S/C23H28N10O.ClH/c24-14-19(16-4-2-1-3-5-16)29-23-25-7-6-18(28-23)20-17-15-27-22(30-21(17)32-31-20)26-8-9-33-10-12-34-13-11-33;/h1-7,15,19H,8-14,24H2,(H,25,28,29)(H2,26,27,30,31,32);1H
InChIKeyRKPDJCDQIFIYFH-UHFFFAOYSA-N
XLogP2.09
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride (CID 57414126) is N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride is Cl.NCC(Nc1nccc(-c2[nH]nc3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1.
What is the InChIKey of N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride?
The InChIKey is RKPDJCDQIFIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N10O.ClH/c24-14-19(16-4-2-1-3-5-16)29-23-25-7-6-18(28-23)20-17-15-27-22(30-21(17)32-31-20)26-8-9-33-10-12-34-13-11-33;/h1-7,15,19H,8-14,24H2,(H,25,28,29)(H2,26,27,30,31,32);1H.
What are the key properties of N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride?
N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride has a molecular weight of 497.01 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-morpholin-4-ylethylamino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]pyrimidin-2-yl]-1-phenylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 57414126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).