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

C27H37N9O — CID 59757959

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCN1CCN(CCCNC(=O)CCc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1
InChIInChI=1S/C27H37N9O/c1-35-15-17-36(18-16-35)14-2-12-28-26(37)10-5-20-3-8-22(9-4-20)30-27-29-13-11-24(32-27)31-25-19-23(33-34-25)21-6-7-21/h3-4,8-9,11,13,19,21H,2,5-7,10,12,14-18H2,1H3,(H,28,37)(H3,29,30,31,32,33,34)
InChIKeySHJGRVHFNNWPPU-UHFFFAOYSA-N
MW503.66 g/mol
LogP3.25
Rot. Bonds12

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

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 59757959) has the molecular formula C27H37N9O and a molecular weight of 503.66 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-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]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID59757959
Molecular FormulaC27H37N9O
Molecular Weight503.66 g/mol
Exact Mass503.31
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCN1CCN(CCCNC(=O)CCc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1
InChIInChI=1S/C27H37N9O/c1-35-15-17-36(18-16-35)14-2-12-28-26(37)10-5-20-3-8-22(9-4-20)30-27-29-13-11-24(32-27)31-25-19-23(33-34-25)21-6-7-21/h3-4,8-9,11,13,19,21H,2,5-7,10,12,14-18H2,1H3,(H,28,37)(H3,29,30,31,32,33,34)
InChIKeySHJGRVHFNNWPPU-UHFFFAOYSA-N
XLogP3.25
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 53.25
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]pyrimidin-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]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 59757959) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-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]pyrimidin-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]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is CN1CCN(CCCNC(=O)CCc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is SHJGRVHFNNWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O/c1-35-15-17-36(18-16-35)14-2-12-28-26(37)10-5-20-3-8-22(9-4-20)30-27-29-13-11-24(32-27)31-25-19-23(33-34-25)21-6-7-21/h3-4,8-9,11,13,19,21H,2,5-7,10,12,14-18H2,1H3,(H,28,37)(H3,29,30,31,32,33,34).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 503.66 g/mol, XLogP of 3.25, 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]pyrimidin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 59757959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).