N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide

C19H19ClFN5OS — CID 11625925

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C19H19ClFN5OS/c20-14-9-12(3-4-15(14)21)24-18-13-10-17(28-19(13)23-11-22-18)25-16(27)5-8-26-6-1-2-7-26/h3-4,9-11H,1-2,5-8H2,(H,25,27)(H,22,23,24)
InChIKeyRYEAAAVKIMVYEP-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.65
Rot. Bonds6

About N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 11625925) has the molecular formula C19H19ClFN5OS and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID11625925
Molecular FormulaC19H19ClFN5OS
Molecular Weight419.91 g/mol
Exact Mass419.10
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C19H19ClFN5OS/c20-14-9-12(3-4-15(14)21)24-18-13-10-17(28-19(13)23-11-22-18)25-16(27)5-8-26-6-1-2-7-26/h3-4,9-11H,1-2,5-8H2,(H,25,27)(H,22,23,24)
InChIKeyRYEAAAVKIMVYEP-UHFFFAOYSA-N
XLogP4.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90655161
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CID 54580946
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CID 57808688
CID 57808688
CID 118734112
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CID 134229971
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CID 25195479
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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide (CID 11625925) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is RYEAAAVKIMVYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5OS/c20-14-9-12(3-4-15(14)21)24-18-13-10-17(28-19(13)23-11-22-18)25-16(27)5-8-26-6-1-2-7-26/h3-4,9-11H,1-2,5-8H2,(H,25,27)(H,22,23,24).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 419.91 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 11625925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).