(2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide

C33H45FN8O2 — CID 89125332

IUPAC(2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide
SMILESCCC[C@H](NC=O)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(C)(C)CN(C)C)CC4)c(F)c3)n2)cc1
InChIInChI=1S/C33H45FN8O2/c1-6-7-29(36-23-43)31(44)37-25-10-8-24(9-11-25)28-14-15-35-32(39-28)38-26-12-13-30(27(34)20-26)42-18-16-41(17-19-42)22-33(2,3)21-40(4)5/h8-15,20,23,29H,6-7,16-19,21-22H2,1-5H3,(H,36,43)(H,37,44)(H,35,38,39)/t29-/m0/s1
InChIKeyFRGWFYOKTOJEAD-LJAQVGFWSA-N
MW604.78 g/mol
LogP4.59
Rot. Bonds14

About (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide

(2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide (PubChem CID 89125332) has the molecular formula C33H45FN8O2 and a molecular weight of 604.78 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide
PubChem CID89125332
Molecular FormulaC33H45FN8O2
Molecular Weight604.78 g/mol
Exact Mass604.36
IUPAC Name(2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide
SMILESCCC[C@H](NC=O)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(C)(C)CN(C)C)CC4)c(F)c3)n2)cc1
InChIInChI=1S/C33H45FN8O2/c1-6-7-29(36-23-43)31(44)37-25-10-8-24(9-11-25)28-14-15-35-32(39-28)38-26-12-13-30(27(34)20-26)42-18-16-41(17-19-42)22-33(2,3)21-40(4)5/h8-15,20,23,29H,6-7,16-19,21-22H2,1-5H3,(H,36,43)(H,37,44)(H,35,38,39)/t29-/m0/s1
InChIKeyFRGWFYOKTOJEAD-LJAQVGFWSA-N
XLogP4.59
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.78
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide?
The IUPAC name of (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide (CID 89125332) is (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide.
What is the SMILES notation for (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide?
The canonical SMILES for (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide is CCC[C@H](NC=O)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(C)(C)CN(C)C)CC4)c(F)c3)n2)cc1.
What is the InChIKey of (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide?
The InChIKey is FRGWFYOKTOJEAD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H45FN8O2/c1-6-7-29(36-23-43)31(44)37-25-10-8-24(9-11-25)28-14-15-35-32(39-28)38-26-12-13-30(27(34)20-26)42-18-16-41(17-19-42)22-33(2,3)21-40(4)5/h8-15,20,23,29H,6-7,16-19,21-22H2,1-5H3,(H,36,43)(H,37,44)(H,35,38,39)/t29-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide?
(2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide has a molecular weight of 604.78 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]phenyl]-2-formamidopentanamide is sourced from PubChem (CID 89125332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).