3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine

C32H42N8 — CID 144654989

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine
SMILESCCN(CC)C(CNc1cc(-c2ncc3ccn(C4CCNCC4)c3n2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H42N8/c1-3-39(4-2)29(23-38-17-12-24-7-5-6-8-27(24)22-38)21-35-30-19-25(9-16-34-30)31-36-20-26-13-18-40(32(26)37-31)28-10-14-33-15-11-28/h5-9,13,16,18-20,28-29,33H,3-4,10-12,14-15,17,21-23H2,1-2H3,(H,34,35)
InChIKeyCCJQNVMKRONRHX-UHFFFAOYSA-N
MW538.74 g/mol
LogP4.60
Rot. Bonds10

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine (PubChem CID 144654989) has the molecular formula C32H42N8 and a molecular weight of 538.74 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine
PubChem CID144654989
Molecular FormulaC32H42N8
Molecular Weight538.74 g/mol
Exact Mass538.35
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine
SMILESCCN(CC)C(CNc1cc(-c2ncc3ccn(C4CCNCC4)c3n2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H42N8/c1-3-39(4-2)29(23-38-17-12-24-7-5-6-8-27(24)22-38)21-35-30-19-25(9-16-34-30)31-36-20-26-13-18-40(32(26)37-31)28-10-14-33-15-11-28/h5-9,13,16,18-20,28-29,33H,3-4,10-12,14-15,17,21-23H2,1-2H3,(H,34,35)
InChIKeyCCJQNVMKRONRHX-UHFFFAOYSA-N
XLogP4.60
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine (CID 144654989) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine is CCN(CC)C(CNc1cc(-c2ncc3ccn(C4CCNCC4)c3n2)ccn1)CN1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine?
The InChIKey is CCJQNVMKRONRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8/c1-3-39(4-2)29(23-38-17-12-24-7-5-6-8-27(24)22-38)21-35-30-19-25(9-16-34-30)31-36-20-26-13-18-40(32(26)37-31)28-10-14-33-15-11-28/h5-9,13,16,18-20,28-29,33H,3-4,10-12,14-15,17,21-23H2,1-2H3,(H,34,35).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine has a molecular weight of 538.74 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine is sourced from PubChem (CID 144654989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).