N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C27H26N6O3 — CID 142410504

IUPACN-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C(C)=O)CC5)cc4)cc23)c1
InChIInChI=1S/C27H26N6O3/c1-3-25(35)30-20-5-4-6-22(15-20)36-27-23-16-24(31-26(23)28-17-29-27)19-7-9-21(10-8-19)33-13-11-32(12-14-33)18(2)34/h3-10,15-17H,1,11-14H2,2H3,(H,30,35)(H,28,29,31)
InChIKeyMZSRGLSOMJAQNU-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.21
Rot. Bonds6

About N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 142410504) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID142410504
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C(C)=O)CC5)cc4)cc23)c1
InChIInChI=1S/C27H26N6O3/c1-3-25(35)30-20-5-4-6-22(15-20)36-27-23-16-24(31-26(23)28-17-29-27)19-7-9-21(10-8-19)33-13-11-32(12-14-33)18(2)34/h3-10,15-17H,1,11-14H2,2H3,(H,30,35)(H,28,29,31)
InChIKeyMZSRGLSOMJAQNU-UHFFFAOYSA-N
XLogP4.21
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', '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-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 142410504) is N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C(C)=O)CC5)cc4)cc23)c1.
What is the InChIKey of N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is MZSRGLSOMJAQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-25(35)30-20-5-4-6-22(15-20)36-27-23-16-24(31-26(23)28-17-29-27)19-7-9-21(10-8-19)33-13-11-32(12-14-33)18(2)34/h3-10,15-17H,1,11-14H2,2H3,(H,30,35)(H,28,29,31).
What are the key properties of N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 142410504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).