N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C26H25N7OS — CID 10480447

IUPACN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCc4ccccc4C3)n2)cc1)C1CC1
InChIInChI=1S/C26H25N7OS/c34-25(18-5-6-18)28-20-7-9-21(10-8-20)35-26-30-23(29-22-11-13-27-32-22)15-24(31-26)33-14-12-17-3-1-2-4-19(17)16-33/h1-4,7-11,13,15,18H,5-6,12,14,16H2,(H,28,34)(H2,27,29,30,31,32)
InChIKeyWDQQERWSGFELIO-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.01
Rot. Bonds7

About N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10480447) has the molecular formula C26H25N7OS and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10480447
Molecular FormulaC26H25N7OS
Molecular Weight483.60 g/mol
Exact Mass483.18
IUPAC NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCc4ccccc4C3)n2)cc1)C1CC1
InChIInChI=1S/C26H25N7OS/c34-25(18-5-6-18)28-20-7-9-21(10-8-20)35-26-30-23(29-22-11-13-27-32-22)15-24(31-26)33-14-12-17-3-1-2-4-19(17)16-33/h1-4,7-11,13,15,18H,5-6,12,14,16H2,(H,28,34)(H2,27,29,30,31,32)
InChIKeyWDQQERWSGFELIO-UHFFFAOYSA-N
XLogP5.01
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10480447) is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is O=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCc4ccccc4C3)n2)cc1)C1CC1.
What is the InChIKey of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is WDQQERWSGFELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7OS/c34-25(18-5-6-18)28-20-7-9-21(10-8-20)35-26-30-23(29-22-11-13-27-32-22)15-24(31-26)33-14-12-17-3-1-2-4-19(17)16-33/h1-4,7-11,13,15,18H,5-6,12,14,16H2,(H,28,34)(H2,27,29,30,31,32).
What are the key properties of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 483.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10480447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).