3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide

C26H36N8O — CID 11540191

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C26H36N8O/c1-4-34(5-2)15-14-27-25(35)13-8-19-6-11-21(12-7-19)29-26-28-18(3)16-23(31-26)30-24-17-22(32-33-24)20-9-10-20/h6-7,11-12,16-17,20H,4-5,8-10,13-15H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyXMAHDEYITIVOHY-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.26
Rot. Bonds13

About 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 11540191) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
PubChem CID11540191
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C26H36N8O/c1-4-34(5-2)15-14-27-25(35)13-8-19-6-11-21(12-7-19)29-26-28-18(3)16-23(31-26)30-24-17-22(32-33-24)20-9-10-20/h6-7,11-12,16-17,20H,4-5,8-10,13-15H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyXMAHDEYITIVOHY-UHFFFAOYSA-N
XLogP4.26
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide (CID 11540191) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCNC(=O)CCc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The InChIKey is XMAHDEYITIVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O/c1-4-34(5-2)15-14-27-25(35)13-8-19-6-11-21(12-7-19)29-26-28-18(3)16-23(31-26)30-24-17-22(32-33-24)20-9-10-20/h6-7,11-12,16-17,20H,4-5,8-10,13-15H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 476.63 g/mol, XLogP of 4.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 11540191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).