N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide

C27H28FN7O3 — CID 122474175

IUPACN-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2onc3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4)nc23)c1
InChIInChI=1S/C27H28FN7O3/c1-3-24(36)30-19-6-4-5-18(15-19)26-25-22(33-38-26)17-29-27(32-25)31-20-7-8-23(21(28)16-20)35-11-9-34(10-12-35)13-14-37-2/h3-8,15-17H,1,9-14H2,2H3,(H,30,36)(H,31,32)
InChIKeyILNYSFBWASWPEX-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.06
Rot. Bonds9

About N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide

N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (PubChem CID 122474175) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
PubChem CID122474175
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC NameN-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2onc3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4)nc23)c1
InChIInChI=1S/C27H28FN7O3/c1-3-24(36)30-19-6-4-5-18(15-19)26-25-22(33-38-26)17-29-27(32-25)31-20-7-8-23(21(28)16-20)35-11-9-34(10-12-35)13-14-37-2/h3-8,15-17H,1,9-14H2,2H3,(H,30,36)(H,31,32)
InChIKeyILNYSFBWASWPEX-UHFFFAOYSA-N
XLogP4.06
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (CID 122474175) is N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2onc3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4)nc23)c1.
What is the InChIKey of N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
The InChIKey is ILNYSFBWASWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-3-24(36)30-19-6-4-5-18(15-19)26-25-22(33-38-26)17-29-27(32-25)31-20-7-8-23(21(28)16-20)35-11-9-34(10-12-35)13-14-37-2/h3-8,15-17H,1,9-14H2,2H3,(H,30,36)(H,31,32).
What are the key properties of N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?
N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide has a molecular weight of 517.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-[1,2]oxazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).