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

C28H39N9O — CID 59757975

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCCN3CCN(C)CC3)cc2)n1
InChIInChI=1S/C28H39N9O/c1-20-18-25(32-26-19-24(34-35-26)22-7-8-22)33-28(30-20)31-23-9-4-21(5-10-23)6-11-27(38)29-12-3-13-37-16-14-36(2)15-17-37/h4-5,9-10,18-19,22H,3,6-8,11-17H2,1-2H3,(H,29,38)(H3,30,31,32,33,34,35)
InChIKeyURCMWOPKDRYNJH-UHFFFAOYSA-N
MW517.68 g/mol
LogP3.56
Rot. Bonds12

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

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 59757975) has the molecular formula C28H39N9O and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID59757975
Molecular FormulaC28H39N9O
Molecular Weight517.68 g/mol
Exact Mass517.33
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCCN3CCN(C)CC3)cc2)n1
InChIInChI=1S/C28H39N9O/c1-20-18-25(32-26-19-24(34-35-26)22-7-8-22)33-28(30-20)31-23-9-4-21(5-10-23)6-11-27(38)29-12-3-13-37-16-14-36(2)15-17-37/h4-5,9-10,18-19,22H,3,6-8,11-17H2,1-2H3,(H,29,38)(H3,30,31,32,33,34,35)
InChIKeyURCMWOPKDRYNJH-UHFFFAOYSA-N
XLogP3.56
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 59757975) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCCN3CCN(C)CC3)cc2)n1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is URCMWOPKDRYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O/c1-20-18-25(32-26-19-24(34-35-26)22-7-8-22)33-28(30-20)31-23-9-4-21(5-10-23)6-11-27(38)29-12-3-13-37-16-14-36(2)15-17-37/h4-5,9-10,18-19,22H,3,6-8,11-17H2,1-2H3,(H,29,38)(H3,30,31,32,33,34,35).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 517.68 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 59757975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).