3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide

C41H39FN10O2S — CID 176726251

IUPAC3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide
SMILESNc1nc2sc(C(=O)NC3CCN(CCc4ccc(N5CCN(c6ncc(F)cn6)CC5)cc4)C3)cc2n(-c2ccc3ccn(-c4ccccc4)c3c2)c1=O
InChIInChI=1S/C41H39FN10O2S/c42-29-24-44-41(45-25-29)50-20-18-49(19-21-50)31-9-6-27(7-10-31)12-15-48-16-14-30(26-48)46-38(53)36-23-35-39(55-36)47-37(43)40(54)52(35)33-11-8-28-13-17-51(34(28)22-33)32-4-2-1-3-5-32/h1-11,13,17,22-25,30H,12,14-16,18-21,26H2,(H2,43,47)(H,46,53)
InChIKeyHCYROSBIVUQTFX-UHFFFAOYSA-N
MW754.90 g/mol
LogP5.28
Rot. Bonds9

About 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide

3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 176726251) has the molecular formula C41H39FN10O2S and a molecular weight of 754.90 g/mol. Its IUPAC name is 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID176726251
Molecular FormulaC41H39FN10O2S
Molecular Weight754.90 g/mol
Exact Mass754.30
IUPAC Name3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide
SMILESNc1nc2sc(C(=O)NC3CCN(CCc4ccc(N5CCN(c6ncc(F)cn6)CC5)cc4)C3)cc2n(-c2ccc3ccn(-c4ccccc4)c3c2)c1=O
InChIInChI=1S/C41H39FN10O2S/c42-29-24-44-41(45-25-29)50-20-18-49(19-21-50)31-9-6-27(7-10-31)12-15-48-16-14-30(26-48)46-38(53)36-23-35-39(55-36)47-37(43)40(54)52(35)33-11-8-28-13-17-51(34(28)22-33)32-4-2-1-3-5-32/h1-11,13,17,22-25,30H,12,14-16,18-21,26H2,(H2,43,47)(H,46,53)
InChIKeyHCYROSBIVUQTFX-UHFFFAOYSA-N
XLogP5.28
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide with MolForge

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Related Compounds

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US10030016, Example 2.28
CID 68160471
US10030016, Example 2.24
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US10030016, Example 2.25
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US10030016, Example 2.19
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US10030016, Example 8.5.8
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US10030016, Example 2.26
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US10030016, Example 354
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US10030016, Example 8.5.7
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US10030016, Example 4.20
CID 68160985

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide (CID 176726251) is 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide is Nc1nc2sc(C(=O)NC3CCN(CCc4ccc(N5CCN(c6ncc(F)cn6)CC5)cc4)C3)cc2n(-c2ccc3ccn(-c4ccccc4)c3c2)c1=O.
What is the InChIKey of 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is HCYROSBIVUQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN10O2S/c42-29-24-44-41(45-25-29)50-20-18-49(19-21-50)31-9-6-27(7-10-31)12-15-48-16-14-30(26-48)46-38(53)36-23-35-39(55-36)47-37(43)40(54)52(35)33-11-8-28-13-17-51(34(28)22-33)32-4-2-1-3-5-32/h1-11,13,17,22-25,30H,12,14-16,18-21,26H2,(H2,43,47)(H,46,53).
What are the key properties of 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide?
3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 754.90 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]ethyl]pyrrolidin-3-yl]-2-oxo-1-(1-phenylindol-6-yl)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 176726251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).