N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide

C29H34N8O3 — CID 122190506

IUPACN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide
SMILESC[C@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIInChI=1S/C29H34N8O3/c1-19(24-9-6-16-40-24)31-27(38)10-3-2-4-11-28(39)32-21-7-5-8-22(17-21)33-29-30-15-14-25(35-29)34-26-18-23(36-37-26)20-12-13-20/h5-9,14-20H,2-4,10-13H2,1H3,(H,31,38)(H,32,39)(H3,30,33,34,35,36,37)/t19-/m0/s1
InChIKeyVKMLXLHRFKTEPP-IBGZPJMESA-N
MW542.64 g/mol
LogP5.92
Rot. Bonds14

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide (PubChem CID 122190506) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide.

Molecular Properties

Compound NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide
PubChem CID122190506
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide
SMILESC[C@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIInChI=1S/C29H34N8O3/c1-19(24-9-6-16-40-24)31-27(38)10-3-2-4-11-28(39)32-21-7-5-8-22(17-21)33-29-30-15-14-25(35-29)34-26-18-23(36-37-26)20-12-13-20/h5-9,14-20H,2-4,10-13H2,1H3,(H,31,38)(H,32,39)(H3,30,33,34,35,36,37)/t19-/m0/s1
InChIKeyVKMLXLHRFKTEPP-IBGZPJMESA-N
XLogP5.92
TPSA149.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.92
H-Bond Donors ≤ 55
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 N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide?
The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide (CID 122190506) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide.
What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide?
The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide is C[C@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1.
What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide?
The InChIKey is VKMLXLHRFKTEPP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34N8O3/c1-19(24-9-6-16-40-24)31-27(38)10-3-2-4-11-28(39)32-21-7-5-8-22(17-21)33-29-30-15-14-25(35-29)34-26-18-23(36-37-26)20-12-13-20/h5-9,14-20H,2-4,10-13H2,1H3,(H,31,38)(H,32,39)(H3,30,33,34,35,36,37)/t19-/m0/s1.
What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide?
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide has a molecular weight of 542.64 g/mol, XLogP of 5.92, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[(1S)-1-(furan-2-yl)ethyl]heptanediamide is sourced from PubChem (CID 122190506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).