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

C25H34N8O — CID 11655582

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C25H34N8O/c1-3-33(4-2)16-15-26-24(34)12-7-18-5-10-20(11-6-18)28-25-27-14-13-22(30-25)29-23-17-21(31-32-23)19-8-9-19/h5-6,10-11,13-14,17,19H,3-4,7-9,12,15-16H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyLUEFFYHPYBBWMU-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.95
Rot. Bonds13

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

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 11655582) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
PubChem CID11655582
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C25H34N8O/c1-3-33(4-2)16-15-26-24(34)12-7-18-5-10-20(11-6-18)28-25-27-14-13-22(30-25)29-23-17-21(31-32-23)19-8-9-19/h5-6,10-11,13-14,17,19H,3-4,7-9,12,15-16H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyLUEFFYHPYBBWMU-UHFFFAOYSA-N
XLogP3.95
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.95
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]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide (CID 11655582) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-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]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCNC(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The InChIKey is LUEFFYHPYBBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O/c1-3-33(4-2)16-15-26-24(34)12-7-18-5-10-20(11-6-18)28-25-27-14-13-22(30-25)29-23-17-21(31-32-23)19-8-9-19/h5-6,10-11,13-14,17,19H,3-4,7-9,12,15-16H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 462.60 g/mol, XLogP of 3.95, 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]pyrimidin-2-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 11655582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).