N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide

C29H35FN6O2 — CID 85469032

IUPACN-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC5CC5)cc(OC)c4F)cn3)cc2)CC1
InChIInChI=1S/C29H35FN6O2/c1-3-35-12-14-36(15-13-35)25-10-8-24(9-11-25)34-29-31-18-20(19-32-29)4-5-21-16-22(17-26(38-2)27(21)30)28(37)33-23-6-7-23/h8-11,16-19,23H,3-7,12-15H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyQRMRWYFBQSILPY-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.19
Rot. Bonds10

About N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide

N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide (PubChem CID 85469032) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide
PubChem CID85469032
Molecular FormulaC29H35FN6O2
Molecular Weight518.64 g/mol
Exact Mass518.28
IUPAC NameN-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC5CC5)cc(OC)c4F)cn3)cc2)CC1
InChIInChI=1S/C29H35FN6O2/c1-3-35-12-14-36(15-13-35)25-10-8-24(9-11-25)34-29-31-18-20(19-32-29)4-5-21-16-22(17-26(38-2)27(21)30)28(37)33-23-6-7-23/h8-11,16-19,23H,3-7,12-15H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyQRMRWYFBQSILPY-UHFFFAOYSA-N
XLogP4.19
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide?
The IUPAC name of N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide (CID 85469032) is N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC5CC5)cc(OC)c4F)cn3)cc2)CC1.
What is the InChIKey of N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide?
The InChIKey is QRMRWYFBQSILPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-3-35-12-14-36(15-13-35)25-10-8-24(9-11-25)34-29-31-18-20(19-32-29)4-5-21-16-22(17-26(38-2)27(21)30)28(37)33-23-6-7-23/h8-11,16-19,23H,3-7,12-15H2,1-2H3,(H,33,37)(H,31,32,34).
What are the key properties of N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide?
N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide has a molecular weight of 518.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide is sourced from PubChem (CID 85469032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).