3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide

C42H44ClFN16O2 — CID 135181683

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncc(Nc4ncc(-c5ncccc5F)nc4C(=O)Nc4ncccc4N4CCC(C)(N)CC4)cc3Cl)cnc2N)CC1
InChIInChI=1S/C42H44ClFN16O2/c1-41(46)9-16-59(17-10-41)29-7-4-14-49-36(29)57-39(61)33-35(45)52-22-27(55-33)31-25(43)20-24(21-51-31)54-38-34(56-28(23-53-38)32-26(44)6-3-13-48-32)40(62)58-37-30(8-5-15-50-37)60-18-11-42(2,47)12-19-60/h3-8,13-15,20-23H,9-12,16-19,46-47H2,1-2H3,(H2,45,52)(H,53,54)(H,49,57,61)(H,50,58,62)
InChIKeyMSTPVDWKXVVGRI-UHFFFAOYSA-N
MW859.38 g/mol
LogP5.44
Rot. Bonds10

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 135181683) has the molecular formula C42H44ClFN16O2 and a molecular weight of 859.38 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID135181683
Molecular FormulaC42H44ClFN16O2
Molecular Weight859.38 g/mol
Exact Mass858.35
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncc(Nc4ncc(-c5ncccc5F)nc4C(=O)Nc4ncccc4N4CCC(C)(N)CC4)cc3Cl)cnc2N)CC1
InChIInChI=1S/C42H44ClFN16O2/c1-41(46)9-16-59(17-10-41)29-7-4-14-49-36(29)57-39(61)33-35(45)52-22-27(55-33)31-25(43)20-24(21-51-31)54-38-34(56-28(23-53-38)32-26(44)6-3-13-48-32)40(62)58-37-30(8-5-15-50-37)60-18-11-42(2,47)12-19-60/h3-8,13-15,20-23H,9-12,16-19,46-47H2,1-2H3,(H2,45,52)(H,53,54)(H,49,57,61)(H,50,58,62)
InChIKeyMSTPVDWKXVVGRI-UHFFFAOYSA-N
XLogP5.44
TPSA257.89 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500859.38
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide (CID 135181683) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncc(Nc4ncc(-c5ncccc5F)nc4C(=O)Nc4ncccc4N4CCC(C)(N)CC4)cc3Cl)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is MSTPVDWKXVVGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClFN16O2/c1-41(46)9-16-59(17-10-41)29-7-4-14-49-36(29)57-39(61)33-35(45)52-22-27(55-33)31-25(43)20-24(21-51-31)54-38-34(56-28(23-53-38)32-26(44)6-3-13-48-32)40(62)58-37-30(8-5-15-50-37)60-18-11-42(2,47)12-19-60/h3-8,13-15,20-23H,9-12,16-19,46-47H2,1-2H3,(H2,45,52)(H,53,54)(H,49,57,61)(H,50,58,62).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 859.38 g/mol, XLogP of 5.44, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-(3-fluoro-2-pyridinyl)pyrazin-2-yl]amino]-3-chloro-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 135181683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).