N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C29H30FN7O2 — CID 72950969

IUPACN-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(C4CC4)c23)c1
InChIInChI=1S/C29H30FN7O2/c1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37/h3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35)
InChIKeyIYYZPLDHYBNXLH-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.39
Rot. Bonds8

About N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72950969) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72950969
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC NameN-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(C4CC4)c23)c1
InChIInChI=1S/C29H30FN7O2/c1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37/h3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35)
InChIKeyIYYZPLDHYBNXLH-UHFFFAOYSA-N
XLogP5.39
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72950969) is N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(C4CC4)c23)c1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is IYYZPLDHYBNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37/h3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35).
What are the key properties of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 527.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72950969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).